diff --git a/.github/workflows/deploy_build.yml b/.github/workflows/deploy_build.yml index 80a24424..d1551b13 100644 --- a/.github/workflows/deploy_build.yml +++ b/.github/workflows/deploy_build.yml @@ -31,6 +31,7 @@ jobs: PYTHONPATH: "lib/:${PYTHONPATH}" BUCKET_NAME: ${{ secrets.BUCKET_NAME }} BUCKET_PUBLIC_DOMAIN: ${{ secrets.BUCKET_PUBLIC_DOMAIN }} + DATASETS_ADMIN_API_URL: ${{ secrets.DATASETS_ADMIN_API_URL }} steps: - name: Checkout code @@ -58,5 +59,4 @@ jobs: run: .venv/bin/python3 -m dsets upload-assets - name: Deploy build - run: .venv/bin/python3 -m dsets deploy-build \ - ${{ inputs.environment }} ${{ inputs.ref }} + run: .venv/bin/python3 -m dsets deploy-build diff --git a/content/other/_meta/class.json b/content/other/_meta/class.json deleted file mode 100644 index cb4fa9ed..00000000 --- a/content/other/_meta/class.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "slug": "other", - "name": "Other", - "attributeList": [], - "parameterList": [ - { - "name": "name", - "title": "Name", - "description": "Name of the dataset", - "optional": false - } - ] -} diff --git a/content/other/hamlib/hamlib-max-3-sat/dataset.json b/content/other/hamlib/hamlib-max-3-sat/dataset.json index 9c60ff05..aa78a70f 100644 --- a/content/other/hamlib/hamlib-max-3-sat/dataset.json +++ b/content/other/hamlib/hamlib-max-3-sat/dataset.json @@ -1,39 +1,9 @@ { "slug": "hamlib-max-3-sat", "class": { - "$path": "/other/_meta/class.json" - }, - "collection": { - "$path": "/other/hamlib/_meta/collection.json" - }, - "data": [ - { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/Max3Sat/Max3Sat_Max3Sat.h5", - "parameters": { - "name": "hamlib-max-3-sat" - }, - "extra": {} - } - ], - "downloadName": "hamlib-max3sat", - "features": [ - { - "slug": "dataset-attributes", - "title": "Dataset Attributes", - "type": "DATA", - "content": { - "$path": "features/dataset-attributes.md" - } - } - ], - "meta": { - "$path": "meta.json" - }, - "extra": { - "defaultParameters": { - "name": "hamlib-max-3-sat" - }, - "extraAttributes": [ + "slug": "hamlib-max-3-sat", + "name": "HamlibMax3Sat", + "attributeList": [ { "name": "clauses", "pythonType": "list[tuple[int, int, int]]", @@ -65,5 +35,36 @@ "doc": "List of clause ratios r = m/n, where m is the number of clauses and n is the number of variables." } ] + }, + "collection": { + "$path": "/other/hamlib/_meta/collection.json" + }, + "data": [ + { + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/Max3Sat/Max3Sat_Max3Sat.h5", + "parameters": { + "name": "hamlib-max-3-sat" + }, + "extra": {} + } + ], + "downloadName": "hamlib-max3sat", + "features": [ + { + "slug": "dataset-attributes", + "title": "Dataset Attributes", + "type": "DATA", + "content": { + "$path": "features/dataset-attributes.md" + } + } + ], + "meta": { + "$path": "meta.json" + }, + "extra": { + "defaultParameters": { + "name": "hamlib-max-3-sat" + } } -} +} \ No newline at end of file diff --git a/content/other/hamlib/hamlib-max-3-sat/meta.json b/content/other/hamlib/hamlib-max-3-sat/meta.json index d2719cb3..bfa5376f 100644 --- a/content/other/hamlib/hamlib-max-3-sat/meta.json +++ b/content/other/hamlib/hamlib-max-3-sat/meta.json @@ -1,28 +1,60 @@ { "abstract": null, "authors": [ - "Nicolas PD Sawaya", - "Daniel Marti-Dafcik", - "Yang Ho", - "Daniel P Tabor", - "David E Bernal Neira", - "Alicia B Magann", - "Shavindra Premaratne", - "Pradeep Dubey", - "Anne Matsuura", - "Nathan Bishop", - "Wibe A de Jong", - "Simon Benjamin", - "Ojas D Parekh", - "Norm M. Tubman", - "Katherine Klymko", - "Daan Camps" + { + "name": "Nicolas PD Sawaya" + }, + { + "name": "Daniel Marti-Dafcik" + }, + { + "name": "Yang Ho" + }, + { + "name": "Daniel P Tabor" + }, + { + "name": "David E Bernal Neira" + }, + { + "name": "Alicia B Magann" + }, + { + "name": "Shavindra Premaratne" + }, + { + "name": "Pradeep Dubey" + }, + { + "name": "Anne Matsuura" + }, + { + "name": "Nathan Bishop" + }, + { + "name": "Wibe A de Jong" + }, + { + "name": "Simon Benjamin" + }, + { + "name": "Ojas D Parekh" + }, + { + "name": "Norm M. Tubman" + }, + { + "name": "Katherine Klymko" + }, + { + "name": "Daan Camps" + } ], "citation": { "$path": "citation.txt" }, "changelog": [ - "{\"version 0.1 : initial public release\"}" + "version 0.1 : initial public release" ], "license": "[CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)", "sourceCodeUrl": null, diff --git a/content/other/hamlib/hamlib-max-3-sat/using_this_dataset.md b/content/other/hamlib/hamlib-max-3-sat/using_this_dataset.md index b244fe74..8ace040d 100644 --- a/content/other/hamlib/hamlib-max-3-sat/using_this_dataset.md +++ b/content/other/hamlib/hamlib-max-3-sat/using_this_dataset.md @@ -37,7 +37,7 @@ Each Hamiltonian acts as the cost function for its corresponding Max-3-SAT probl **Example usage** ```python -[ds] = qml.data.load("other", name="hamlib-max3sat") +[ds] = qml.data.load("hamlib-max3sat") ham = ds.hamiltonians[1320] dev = qml.device("default.qubit", wires=4) diff --git a/content/other/hamlib/hamlib-maxcut/dataset.json b/content/other/hamlib/hamlib-maxcut/dataset.json index 2e25f26e..69e8284e 100644 --- a/content/other/hamlib/hamlib-maxcut/dataset.json +++ b/content/other/hamlib/hamlib-maxcut/dataset.json @@ -1,7 +1,30 @@ { "slug": "hamlib-maxcut", "class": { - "$path": "/other/_meta/class.json" + "slug": "hamlib-maxcut", + "name": "HamlibMaxcut", + "attributeList": [ + { + "name": "hamiltonians", + "pythonType": "list[Hamiltonian]", + "doc": "List of hamiltonians. Each Hamiltonian corresponds to one MaxCut instance." + }, + { + "name": "ns", + "pythonType": "list[int]", + "doc": "List containing the number of nodes for each maxcut instance." + }, + { + "name": "ids", + "pythonType": "list[Any]", + "doc": "Describes the graph type. For circulant graphs, these describe the offset in edge connections and have form `circ_offsets-{distance to first connection}-{distance to second connection}`. For complete bipartite graphs, these describe the number of nodes in each set and have form `complbipart_a-{number of nodes in set a}_b{number of nodes in set b}`. Star graphs do not contain extra information and are labeled `star`." + }, + { + "name": "edges", + "pythonType": "list[Any]", + "doc": "The MaxCut edges provided as tuples of form (node1, node2)." + } + ] }, "collection": { "$path": "/other/hamlib/_meta/collection.json" @@ -32,28 +55,6 @@ "extra": { "defaultParameters": { "name": "hamlib-maxcut" - }, - "extraAttributes": [ - { - "name": "hamiltonians", - "pythonType": "list[Hamiltonian]", - "doc": "List of hamiltonians. Each Hamiltonian corresponds to one MaxCut instance." - }, - { - "name": "ns", - "pythonType": "list[int]", - "doc": "List containing the number of nodes for each maxcut instance." - }, - { - "name": "ids", - "pythonType": "list[Any]", - "doc": "Describes the graph type. For circulant graphs, these describe the offset in edge connections and have form `circ_offsets-{distance to first connection}-{distance to second connection}`. For complete bipartite graphs, these describe the number of nodes in each set and have form `complbipart_a-{number of nodes in set a}_b{number of nodes in set b}`. Star graphs do not contain extra information and are labeled `star`." - }, - { - "name": "edges", - "pythonType": "list[Any]", - "doc": "The MaxCut edges provided as tuples of form (node1, node2)." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/hamlib/hamlib-maxcut/meta.json b/content/other/hamlib/hamlib-maxcut/meta.json index 3f0f9cd1..4c81576d 100644 --- a/content/other/hamlib/hamlib-maxcut/meta.json +++ b/content/other/hamlib/hamlib-maxcut/meta.json @@ -1,22 +1,54 @@ { "abstract": null, "authors": [ - "Nicolas PD Sawaya", - "Daniel Marti-Dafcik", - "Yang Ho", - "Daniel P Tabor", - "David E Bernal Neira", - "Alicia B Magann", - "Shavindra Premaratne", - "Pradeep Dubey", - "Anne Matsuura", - "Nathan Bishop", - "Wibe A de Jong", - "Simon Benjamin", - "Ojas D Parekh", - "Norm M. Tubman", - "Katherine Klymko", - "Daan Camps" + { + "name": "Nicolas PD Sawaya" + }, + { + "name": "Daniel Marti-Dafcik" + }, + { + "name": "Yang Ho" + }, + { + "name": "Daniel P Tabor" + }, + { + "name": "David E Bernal Neira" + }, + { + "name": "Alicia B Magann" + }, + { + "name": "Shavindra Premaratne" + }, + { + "name": "Pradeep Dubey" + }, + { + "name": "Anne Matsuura" + }, + { + "name": "Nathan Bishop" + }, + { + "name": "Wibe A de Jong" + }, + { + "name": "Simon Benjamin" + }, + { + "name": "Ojas D Parekh" + }, + { + "name": "Norm M. Tubman" + }, + { + "name": "Katherine Klymko" + }, + { + "name": "Daan Camps" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/hamlib/hamlib-maxcut/using_this_dataset.md b/content/other/hamlib/hamlib-maxcut/using_this_dataset.md index deb15d55..d9a0b10e 100644 --- a/content/other/hamlib/hamlib-maxcut/using_this_dataset.md +++ b/content/other/hamlib/hamlib-maxcut/using_this_dataset.md @@ -38,7 +38,7 @@ all nodes in the other set. **Example usage** ```python -[ds] = qml.data.load("other", name="hamlib-maxcut") +[ds] = qml.data.load("hamlib-maxcut") ham = ds.hamiltonians[4] dev = qml.device("default.qubit", wires=4) diff --git a/content/other/hamlib/hamlib-travelling-salesperson-problem/dataset.json b/content/other/hamlib/hamlib-travelling-salesperson-problem/dataset.json index cb65f809..74a72d95 100644 --- a/content/other/hamlib/hamlib-travelling-salesperson-problem/dataset.json +++ b/content/other/hamlib/hamlib-travelling-salesperson-problem/dataset.json @@ -1,7 +1,30 @@ { "slug": "hamlib-travelling-salesperson-problem", "class": { - "$path": "/other/_meta/class.json" + "slug": "hamlib-travelling-salesperson-problem", + "name": "HamlibTravellingSalespersonProblem", + "attributeList": [ + { + "name": "num_cities", + "pythonType": "list[int]", + "doc": "The number of cities in each travelling salesperson problem." + }, + { + "name": "ids", + "pythonType": "list[str]", + "doc": "Strings that identify the particular travelling salesperson problems." + }, + { + "name": "hamiltonians", + "pythonType": "list[Hamiltonian]", + "doc": "Hamiltonians encoding the travelling salesperson problems." + }, + { + "name": "distmats", + "pythonType": "list[numpy.ndarray]", + "doc": "Matrices defining the distances between cities. Matrix entry i,j contains the distance between cities i and j." + } + ] }, "collection": { "$path": "/other/hamlib/_meta/collection.json" @@ -32,28 +55,6 @@ "extra": { "defaultParameters": { "name": "hamlib-travelling-salesperson-problem" - }, - "extraAttributes": [ - { - "name": "num_cities", - "pythonType": "list[int]", - "doc": "The number of cities in each travelling salesperson problem." - }, - { - "name": "ids", - "pythonType": "list[str]", - "doc": "Strings that identify the particular travelling salesperson problems." - }, - { - "name": "hamiltonians", - "pythonType": "list[Hamiltonian]", - "doc": "Hamiltonians encoding the travelling salesperson problems." - }, - { - "name": "distmats", - "pythonType": "list[numpy.ndarray]", - "doc": "Matrices defining the distances between cities. Matrix entry i,j contains the distance between cities i and j." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/hamlib/hamlib-travelling-salesperson-problem/meta.json b/content/other/hamlib/hamlib-travelling-salesperson-problem/meta.json index b8b09bba..94a596cf 100644 --- a/content/other/hamlib/hamlib-travelling-salesperson-problem/meta.json +++ b/content/other/hamlib/hamlib-travelling-salesperson-problem/meta.json @@ -1,22 +1,54 @@ { "abstract": null, "authors": [ - "Nicolas PD Sawaya", - "Daniel Marti-Dafcik", - "Yang Ho", - "Daniel P Tabor", - "David E Bernal Neira", - "Alicia B Magann", - "Shavindra Premaratne", - "Pradeep Dubey", - "Anne Matsuura", - "Nathan Bishop", - "Wibe A de Jong", - "Simon Benjamin", - "Ojas D Parekh", - "Norm M. Tubman", - "Katherine Klymko", - "Daan Camps" + { + "name": "Nicolas PD Sawaya" + }, + { + "name": "Daniel Marti-Dafcik" + }, + { + "name": "Yang Ho" + }, + { + "name": "Daniel P Tabor" + }, + { + "name": "David E Bernal Neira" + }, + { + "name": "Alicia B Magann" + }, + { + "name": "Shavindra Premaratne" + }, + { + "name": "Pradeep Dubey" + }, + { + "name": "Anne Matsuura" + }, + { + "name": "Nathan Bishop" + }, + { + "name": "Wibe A de Jong" + }, + { + "name": "Simon Benjamin" + }, + { + "name": "Ojas D Parekh" + }, + { + "name": "Norm M. Tubman" + }, + { + "name": "Katherine Klymko" + }, + { + "name": "Daan Camps" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/hamlib/hamlib-travelling-salesperson-problem/using_this_dataset.md b/content/other/hamlib/hamlib-travelling-salesperson-problem/using_this_dataset.md index 96bf9402..a54d47f0 100644 --- a/content/other/hamlib/hamlib-travelling-salesperson-problem/using_this_dataset.md +++ b/content/other/hamlib/hamlib-travelling-salesperson-problem/using_this_dataset.md @@ -43,7 +43,7 @@ Each Hamiltonian acts as the cost function for its corresponding traveling sales **Example usage** ```python -[ds] = qml.data.load("other", name="hamlib-tsp") +[ds] = qml.data.load("hamlib-tsp") dev = qml.device("default.qubit", wires = 8) @qml.qnode(dev) diff --git a/content/other/ketgpt/dataset.json b/content/other/ketgpt/dataset.json index 32d294cf..870b44d5 100644 --- a/content/other/ketgpt/dataset.json +++ b/content/other/ketgpt/dataset.json @@ -1,7 +1,28 @@ { "slug": "ketgpt", "class": { - "$path": "/other/_meta/class.json" + "slug": "ketgpt", + "name": "Ketgpt", + "attributeList": [ + { + "name": "circuits", + "pythonType": "list", + "doc": "Circuits produced by applying KetGPT to existing circuits. No measurements included.", + "optional": false + }, + { + "name": "n_gates", + "pythonType": "list[int]", + "doc": "Number of gates used in the circuits above.", + "optional": false + }, + { + "name": "n_qubits", + "pythonType": "list[int]", + "doc": "Number of qubits used in the circuits above.", + "optional": false + } + ] }, "data": [ { @@ -26,26 +47,5 @@ "meta": { "$path": "meta.json" }, - "extra": { - "extraAttributes": [ - { - "name": "circuits", - "pythonType": "list", - "doc": "Circuits produced by applying KetGPT to existing circuits. No measurements included.", - "optional": false - }, - { - "name": "n_gates", - "pythonType": "list[int]", - "doc": "Number of gates used in the circuits above.", - "optional": false - }, - { - "name": "n_qubits", - "pythonType": "list[int]", - "doc": "Number of qubits used in the circuits above.", - "optional": false - } - ] - } -} + "extra": {} +} \ No newline at end of file diff --git a/content/other/ketgpt/meta.json b/content/other/ketgpt/meta.json index 55c43185..d044fec4 100644 --- a/content/other/ketgpt/meta.json +++ b/content/other/ketgpt/meta.json @@ -1,10 +1,18 @@ { "abstract": null, "authors": [ - "Boran Apak", - "Medina Bandic", - "Aritra Sarkar", - "Sebastian Feld" + { + "name": "Boran Apak" + }, + { + "name": "Medina Bandic" + }, + { + "name": "Aritra Sarkar" + }, + { + "name": "Sebastian Feld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/ketgpt/using_this_dataset.md b/content/other/ketgpt/using_this_dataset.md index dfba07ee..09f7732c 100644 --- a/content/other/ketgpt/using_this_dataset.md +++ b/content/other/ketgpt/using_this_dataset.md @@ -33,7 +33,7 @@ please view additional files on [Kaggle](https://www.kaggle.com/datasets/boranap **Example usage** ```python -[ds] = qml.data.load("other", name="ketgpt") +[ds] = qml.data.load("ketgpt") @qml.qnode(qml.device('default.qubit')) def circuit(training_circuit): diff --git a/content/other/learning-dynamics-incoherently/citation.txt b/content/other/learning-dynamics-incoherently/citation.txt index fc655157..0652838e 100644 --- a/content/other/learning-dynamics-incoherently/citation.txt +++ b/content/other/learning-dynamics-incoherently/citation.txt @@ -9,5 +9,5 @@ @misc{jerbi2024learning, title = {Learning Dynamics Incoherently}, author = {Sofiene Jerbi and Joe Gibbs and Manuel S. Rudolph and Matthias C. Caro and Patrick J. Coles and Hsin-Yuan Huang and Zoë Holmes}, - howpublished = {\url{https://pennylane.ai/datasets/single-dataset/learning-dynamics-incoherently}}, + howpublished = {\url{https://pennylane.ai/datasets/learning-dynamics-incoherently}}, year = {2024}} diff --git a/content/other/learning-dynamics-incoherently/dataset.json b/content/other/learning-dynamics-incoherently/dataset.json index 26f07a47..d4adc287 100644 --- a/content/other/learning-dynamics-incoherently/dataset.json +++ b/content/other/learning-dynamics-incoherently/dataset.json @@ -1,36 +1,9 @@ { "slug": "learning-dynamics-incoherently", "class": { - "$path": "/other/_meta/class.json" - }, - "data": [ - { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/LearningDynamicsIncoherently/LearningDynamicsIncoherently_LearningDynamicsIncoherently.h5", - "parameters": { - "name": "learning-dynamics-incoherently" - }, - "extra": {} - } - ], - "downloadName": "learning-dynamics-incoherently", - "features": [ - { - "slug": "dataset-attributes", - "title": "Dataset Attributes", - "type": "DATA", - "content": { - "$path": "features/dataset-attributes.md" - } - } - ], - "meta": { - "$path": "meta.json" - }, - "extra": { - "defaultParameters": { - "name": "learning-dynamics-incoherently" - }, - "extraAttributes": [ + "slug": "learning-dynamics-incoherently", + "name": "LearningDynamicsIncoherently", + "attributeList": [ { "name": "shadow_meas", "pythonType": "list", @@ -62,5 +35,33 @@ "doc": "Pauli bases for the classical shadow measurements. The list is organized as `shadow_bases[training_state_0_or_1][measurement_instance][qubit]`. E.g. shadow_bases[0][10][3] will tell us whether qubit 3 was measured in X, Y, or Z basis for the 10th shadow measurement applied to the 0th training state." } ] + }, + "data": [ + { + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/LearningDynamicsIncoherently/LearningDynamicsIncoherently_LearningDynamicsIncoherently.h5", + "parameters": { + "name": "learning-dynamics-incoherently" + }, + "extra": {} + } + ], + "downloadName": "learning-dynamics-incoherently", + "features": [ + { + "slug": "dataset-attributes", + "title": "Dataset Attributes", + "type": "DATA", + "content": { + "$path": "features/dataset-attributes.md" + } + } + ], + "meta": { + "$path": "meta.json" + }, + "extra": { + "defaultParameters": { + "name": "learning-dynamics-incoherently" + } } -} +} \ No newline at end of file diff --git a/content/other/learning-dynamics-incoherently/meta.json b/content/other/learning-dynamics-incoherently/meta.json index 6173ad5e..894f53cd 100644 --- a/content/other/learning-dynamics-incoherently/meta.json +++ b/content/other/learning-dynamics-incoherently/meta.json @@ -1,13 +1,27 @@ { "abstract": null, "authors": [ - "Sofienne Jerbi", - "Joe Gibbs", - "Manuel S. Rudolph", - "Matthias C. Caro", - "Patrick J. Coles", - "Hsin-Yuan Huang", - "Zoe Holmes" + { + "name": "Sofienne Jerbi" + }, + { + "name": "Joe Gibbs" + }, + { + "name": "Manuel S. Rudolph" + }, + { + "name": "Matthias C. Caro" + }, + { + "name": "Patrick J. Coles" + }, + { + "name": "Hsin-Yuan Huang" + }, + { + "name": "Zoe Holmes" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/learning-dynamics-incoherently/using_this_dataset.md b/content/other/learning-dynamics-incoherently/using_this_dataset.md index c5939cd5..bf484fc7 100644 --- a/content/other/learning-dynamics-incoherently/using_this_dataset.md +++ b/content/other/learning-dynamics-incoherently/using_this_dataset.md @@ -42,7 +42,7 @@ This dataset provides the information required to reproduce the training in the To create a circuit that reproduces the system measured in the paper: ```python -[ds] = qml.data.load("other", name="learning-dynamics-incoherently") +[ds] = qml.data.load("learning-dynamics-incoherently") @qml.qnode(qml.device('default.qubit')) def circuit(training_circuit): diff --git a/content/other/mnisq/dataset.json b/content/other/mnisq/dataset.json index 23bf5f1d..333c6064 100644 --- a/content/other/mnisq/dataset.json +++ b/content/other/mnisq/dataset.json @@ -1,7 +1,30 @@ { "slug": "mnisq", "class": { - "$path": "/other/_meta/class.json" + "slug": "mnisq", + "name": "Mnisq", + "attributeList": [ + { + "name": "circuits", + "pythonType": "list", + "doc": "Circuits defined as lists of operations. Each list is a circuit that uses Automatic Quantum Circuit Encoding to embed an image in the complex amplitudes of a quantum state." + }, + { + "name": "target_states", + "pythonType": "list[np.ndarray]", + "doc": "A list of numpy arrays. Each numpy array defines a quantum state that exactly encodes an MNIST image." + }, + { + "name": "labels", + "pythonType": "list", + "doc": "A list of the correct labels for each image." + }, + { + "name": "fidelity", + "pythonType": "list", + "doc": "The fidelity between the target state and the state implemented by the circuit." + } + ] }, "data": [ { @@ -29,28 +52,6 @@ "extra": { "defaultParameters": { "name": "mnisq" - }, - "extraAttributes": [ - { - "name": "circuits", - "pythonType": "list", - "doc": "Circuits defined as lists of operations. Each list is a circuit that uses Automatic Quantum Circuit Encoding to embed an image in the complex amplitudes of a quantum state." - }, - { - "name": "target_states", - "pythonType": "list[np.ndarray]", - "doc": "A list of numpy arrays. Each numpy array defines a quantum state that exactly encodes an MNIST image." - }, - { - "name": "labels", - "pythonType": "list", - "doc": "A list of the correct labels for each image." - }, - { - "name": "fidelity", - "pythonType": "list", - "doc": "The fidelity between the target state and the state implemented by the circuit." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/mnisq/meta.json b/content/other/mnisq/meta.json index baff1c8f..e83d2b27 100644 --- a/content/other/mnisq/meta.json +++ b/content/other/mnisq/meta.json @@ -1,13 +1,27 @@ { "abstract": null, "authors": [ - "Leonardo Placidi", - "Ryuichiro Hataya", - "Toshio Mori", - "Koki Aoyama", - "Hayata Morisaki", - "Kosuke Mitarai", - "Keisuke Fujii" + { + "name": "Leonardo Placidi" + }, + { + "name": "Ryuichiro Hataya" + }, + { + "name": "Toshio Mori" + }, + { + "name": "Koki Aoyama" + }, + { + "name": "Hayata Morisaki" + }, + { + "name": "Kosuke Mitarai" + }, + { + "name": "Keisuke Fujii" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/mnisq/using_this_dataset.md b/content/other/mnisq/using_this_dataset.md index da18c031..1b9e5d50 100644 --- a/content/other/mnisq/using_this_dataset.md +++ b/content/other/mnisq/using_this_dataset.md @@ -27,7 +27,7 @@ import numpy as np import matplotlib.pyplot as plt import pennylane as qml -ds= qml.data.load("other", name="mnisq") +ds= qml.data.load("mnisq") @qml.qnode(qml.device("default.qubit")) def circuit(): diff --git a/content/other/mqt-bench/dataset.json b/content/other/mqt-bench/dataset.json index 3239092d..c660faf6 100644 --- a/content/other/mqt-bench/dataset.json +++ b/content/other/mqt-bench/dataset.json @@ -1,36 +1,9 @@ { "slug": "mqt-bench", "class": { - "$path": "/other/_meta/class.json" - }, - "data": [ - { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/MQTBench/MQTBench_MQTBench.h5", - "parameters": { - "name": "mqt-bench" - }, - "extra": {} - } - ], - "downloadName": "mqt-bench", - "features": [ - { - "slug": "dataset-attributes", - "title": "Dataset Attributes", - "type": "DATA", - "content": { - "$path": "features/dataset-attributes.md" - } - } - ], - "meta": { - "$path": "meta.json" - }, - "extra": { - "defaultParameters": { - "name": "mqt-bench" - }, - "extraAttributes": [ + "slug": "mqt-bench", + "name": "MqtBench", + "attributeList": [ { "name": "ae", "pythonType": "dict", @@ -57,12 +30,12 @@ "doc": "Ground state preparation circuits. A famous application of quantum computing, specifically of VQE algorithms is the ground state estimation of molecules. Here, we provide two different molecules, H2 (4 qubits) and LiH (12 qubits), and estimate their ground state using VQE with a TwoLocal ansatz. These circuits are given as a dictionary of form `groundstate['n_qubits']`." }, { - "name": "grover-noancilla", + "name": "grover_noancilla", "pythonType": "dict", "doc": "Grover's algorithm circuits without ancilla. One of the most famous quantum algorithms known so far, Grover's algorithm finds a certain goal quantum state determined by an oracle. In our case, the oracle is implemented by a multi-controlled Toffoli gate over all input qubits. In this no ancilla version, no ancilla qubits are used during its realization. These circuits are given as a dictionary of form `grover_noancilla['n_qubits']`." }, { - "name": "grover-v-chain", + "name": "grover_v_chain", "pythonType": "dict", "doc": "Grover's algorithm circuits with v-chain ancillary mode. These circuits are given as a dictionary of form `grover_v_chain['n_qubits']`." }, @@ -117,12 +90,12 @@ "doc": "Quantum Phase Estimation (QPE) inexact circuits. Similar to QPE exact, with the difference that the applied phase is not exactly representable by the number of qubits. These circuits are given as a dictionary of form `qpeinexact['n_qubits']`." }, { - "name": "qwalk-noancilla", + "name": "qwalk_noancilla", "pythonType": "dict", "doc": "Quantum Walk (no ancilla) circuits. Quantum walks are the quantum equivalent of classical random walks. In this no ancilla version, no ancilla qubits are used during its realization. These circuits are given as a dictionary of form `qwalk_noancilla['n_qubits']`" }, { - "name": "qwalk-v-chain", + "name": "qwalk_v_chain", "pythonType": "dict", "doc": "Quantum Walk (v-chain) circuits. Similar to the Quantum Walk (no ancilla) algorithm, with the difference that the ancillary mode is a v-chain in this algorithm. These circuits are given as a dictionary of form `qwalk_v_chain['n_qubits']`." }, @@ -172,5 +145,33 @@ "doc": "W-State preparation circuits. The W state is an entangled quantum state with a certain type of entanglement. These circuits are given as a dictionary of form `wstate['n_qubits']`." } ] + }, + "data": [ + { + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/MQTBench/MQTBench_MQTBench.h5", + "parameters": { + "name": "mqt-bench" + }, + "extra": {} + } + ], + "downloadName": "mqt-bench", + "features": [ + { + "slug": "dataset-attributes", + "title": "Dataset Attributes", + "type": "DATA", + "content": { + "$path": "features/dataset-attributes.md" + } + } + ], + "meta": { + "$path": "meta.json" + }, + "extra": { + "defaultParameters": { + "name": "mqt-bench" + } } -} +} \ No newline at end of file diff --git a/content/other/mqt-bench/meta.json b/content/other/mqt-bench/meta.json index 425d4b9a..c3fba6ac 100644 --- a/content/other/mqt-bench/meta.json +++ b/content/other/mqt-bench/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Nils Quetschlich", - "Lukas Burgholzer", - "Robert Wille" + { + "name": "Nils Quetschlich" + }, + { + "name": "Lukas Burgholzer" + }, + { + "name": "Robert Wille" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/plus-minus/citation.txt b/content/other/plus-minus/citation.txt index 26f0d31d..0ad3a1aa 100644 --- a/content/other/plus-minus/citation.txt +++ b/content/other/plus-minus/citation.txt @@ -1,7 +1,7 @@ @misc{wendlinger2024plusminus, title={Plus Minus}, author={Maximilian Wendlinger and Kilian Tscharke and Pascal Debus}, - howpublished={\url{https://pennylane.ai/datasets/single-dataset/plus-minus}}, + howpublished={\url{https://pennylane.ai/datasets/plus-minus}}, year={2024} } diff --git a/content/other/plus-minus/dataset.json b/content/other/plus-minus/dataset.json index 8256bdee..db165c48 100644 --- a/content/other/plus-minus/dataset.json +++ b/content/other/plus-minus/dataset.json @@ -1,7 +1,30 @@ { "slug": "plus-minus", "class": { - "$path": "/other/_meta/class.json" + "slug": "plus-minus", + "name": "PlusMinus", + "attributeList": [ + { + "name": "img_test", + "pythonType": "pennylane.numpy.tensor.tensor", + "doc": "Two hundred 16x16 pixel images given as a PennyLane tensor of shape (200, 16, 16)." + }, + { + "name": "img_train", + "pythonType": "pennylane.numpy.tensor.tensor", + "doc": "One thousand 16x16 pixel images given as a PennyLane tensor of shape (1000, 16, 16)." + }, + { + "name": "labels_test", + "pythonType": "numpy.ndarray", + "doc": "Labels corresponding to the images in img_test. 0 corresponds to '-', 1 corresponds to '+', 2 corresponds to '\u22a2' and 3 corresponds to '\u22a3'." + }, + { + "name": "labels_train", + "pythonType": "numpy.ndarray", + "doc": "Labels corresponding to the images in img_train. 0 corresponds to '-', 1 corresponds to '+', 2 corresponds to '\u22a2' and 3 corresponds to '\u22a3'" + } + ] }, "data": [ { @@ -29,28 +52,6 @@ "extra": { "defaultParameters": { "name": "plus-minus" - }, - "extraAttributes": [ - { - "name": "img_test", - "pythonType": "pennylane.numpy.tensor.tensor", - "doc": "Two hundred 16x16 pixel images given as a PennyLane tensor of shape (200, 16, 16)." - }, - { - "name": "img_train", - "pythonType": "pennylane.numpy.tensor.tensor", - "doc": "One thousand 16x16 pixel images given as a PennyLane tensor of shape (1000, 16, 16)." - }, - { - "name": "labels_test", - "pythonType": "numpy.ndarray", - "doc": "Labels corresponding to the images in img_test. 0 corresponds to '-', 1 corresponds to '+', 2 corresponds to '\u22a2' and 3 corresponds to '\u22a3'." - }, - { - "name": "labels_train", - "pythonType": "numpy.ndarray", - "doc": "Labels corresponding to the images in img_train. 0 corresponds to '-', 1 corresponds to '+', 2 corresponds to '\u22a2' and 3 corresponds to '\u22a3'" - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/plus-minus/meta.json b/content/other/plus-minus/meta.json index 19727130..d779a88f 100644 --- a/content/other/plus-minus/meta.json +++ b/content/other/plus-minus/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Maximilian Wendlinger", - "Kilian Tscharke", - "Pascal Debus" + { + "name": "Maximilian Wendlinger" + }, + { + "name": "Kilian Tscharke" + }, + { + "name": "Pascal Debus" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/plus-minus/using_this_dataset.md b/content/other/plus-minus/using_this_dataset.md index 8d5a50dc..9c0ebbc6 100644 --- a/content/other/plus-minus/using_this_dataset.md +++ b/content/other/plus-minus/using_this_dataset.md @@ -17,7 +17,7 @@ the investigation by Wendlinger et al., see the **Example usage** ```python -[ds] = qml.data.load("other", name="plus-minus") +[ds] = qml.data.load("plus-minus") X_train, Y_train = ds.img_train, ds.labels_train diff --git a/content/other/qml-benchmarks/bars-and-stripes/citation.txt b/content/other/qml-benchmarks/bars-and-stripes/citation.txt index 404dda51..7d9251fe 100644 --- a/content/other/qml-benchmarks/bars-and-stripes/citation.txt +++ b/content/other/qml-benchmarks/bars-and-stripes/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/bars-and-stripes}} + howpublished = {\url{https://pennylane.ai/datasets/bars-and-stripes}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/bars-and-stripes/dataset.json b/content/other/qml-benchmarks/bars-and-stripes/dataset.json index 0cfbff13..6c9905ec 100644 --- a/content/other/qml-benchmarks/bars-and-stripes/dataset.json +++ b/content/other/qml-benchmarks/bars-and-stripes/dataset.json @@ -1,7 +1,20 @@ { "slug": "bars-and-stripes", "class": { - "$path": "/other/_meta/class.json" + "slug": "bars-and-stripes", + "name": "BarsAndStripes", + "attributeList": [ + { + "name": "train", + "pythonType": "dict", + "doc": "Training sets. These are provided as a dictionary with form ``train[image_size]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each image size: 4x4, 8x8, 16x16, and 32x32. The vectors can be reshaped to image_size x image_size arrays to reproduce the original image." + }, + { + "name": "test", + "pythonType": "dict", + "doc": "Test sets. These are provided as a dictionary with form ``test[image_size]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each image size: 4x4, 8x8, 16x16, and 32x32. The vectors can be reshaped to image_size x image_size arrays to reproduce the original image." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,18 +45,6 @@ "extra": { "defaultParameters": { "name": "bars-and-stripes" - }, - "extraAttributes": [ - { - "name": "train", - "pythonType": "dict", - "doc": "Training sets. These are provided as a dictionary with form ``train[image_size]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each image size: 4x4, 8x8, 16x16, and 32x32. The vectors can be reshaped to image_size x image_size arrays to reproduce the original image." - }, - { - "name": "test", - "pythonType": "dict", - "doc": "Test sets. These are provided as a dictionary with form ``test[image_size]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each image size: 4x4, 8x8, 16x16, and 32x32. The vectors can be reshaped to image_size x image_size arrays to reproduce the original image." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/bars-and-stripes/meta.json b/content/other/qml-benchmarks/bars-and-stripes/meta.json index 77329da3..e4c91c12 100644 --- a/content/other/qml-benchmarks/bars-and-stripes/meta.json +++ b/content/other/qml-benchmarks/bars-and-stripes/meta.json @@ -1,15 +1,21 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" }, "changelog": [ - "{\"version 0.1 : initial public release\"}" + "version 0.1 : initial public release" ], "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/deed.en)", "sourceCodeUrl": "https://github.com/XanaduAI/qml-benchmarks", diff --git a/content/other/qml-benchmarks/bars-and-stripes/using_this_dataset.md b/content/other/qml-benchmarks/bars-and-stripes/using_this_dataset.md index c80759c0..9a9a123b 100644 --- a/content/other/qml-benchmarks/bars-and-stripes/using_this_dataset.md +++ b/content/other/qml-benchmarks/bars-and-stripes/using_this_dataset.md @@ -19,7 +19,7 @@ Gaussian noise with a standard deviation of 0.5 was added to each pixel to deter **Example usage** ```python -[ds] = qml.data.load("other", name="bars-and-stripes") +[ds] = qml.data.load("bars-and-stripes") ds.train['4']['inputs'] # vector representations of 4x4 pixel images ds.train['4']['labels'] # labels for the above images diff --git a/content/other/qml-benchmarks/downscaled-mnist/citation.txt b/content/other/qml-benchmarks/downscaled-mnist/citation.txt index 41b224a0..08e211bb 100644 --- a/content/other/qml-benchmarks/downscaled-mnist/citation.txt +++ b/content/other/qml-benchmarks/downscaled-mnist/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/downscaled-mnist}} + howpublished = {\url{https://pennylane.ai/datasets/downscaled-mnist}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/downscaled-mnist/dataset.json b/content/other/qml-benchmarks/downscaled-mnist/dataset.json index f9818ebf..a37f51bb 100644 --- a/content/other/qml-benchmarks/downscaled-mnist/dataset.json +++ b/content/other/qml-benchmarks/downscaled-mnist/dataset.json @@ -1,7 +1,20 @@ { "slug": "downscaled-mnist", "class": { - "$path": "/other/_meta/class.json" + "slug": "downscaled-mnist", + "name": "DownscaledMnist", + "attributeList": [ + { + "name": "train", + "pythonType": "dict", + "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 11552 labeled vectors for each number of dimensions between 2 and 20." + }, + { + "name": "test", + "pythonType": "dict", + "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 1902 labeled vectors for each number of dimensions between 2 and 20." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,18 +45,6 @@ "extra": { "defaultParameters": { "name": "downscaled-mnist" - }, - "extraAttributes": [ - { - "name": "train", - "pythonType": "dict", - "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 11552 labeled vectors for each number of dimensions between 2 and 20." - }, - { - "name": "test", - "pythonType": "dict", - "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 1902 labeled vectors for each number of dimensions between 2 and 20." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/downscaled-mnist/meta.json b/content/other/qml-benchmarks/downscaled-mnist/meta.json index 5c5e674b..438b2536 100644 --- a/content/other/qml-benchmarks/downscaled-mnist/meta.json +++ b/content/other/qml-benchmarks/downscaled-mnist/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/qml-benchmarks/downscaled-mnist/using_this_dataset.md b/content/other/qml-benchmarks/downscaled-mnist/using_this_dataset.md index b0149cc0..e5c73fc2 100644 --- a/content/other/qml-benchmarks/downscaled-mnist/using_this_dataset.md +++ b/content/other/qml-benchmarks/downscaled-mnist/using_this_dataset.md @@ -18,7 +18,7 @@ and using the same model to reduce the images from the test set. **Example usage** ```python -[ds] = qml.data.load("other", name="mnist-pca") +[ds] = qml.data.load("mnist-pca") ds.train['4']['inputs'] # points in 4-dimensional space ds.test['4']['labels'] # labels for the points above diff --git a/content/other/qml-benchmarks/hidden-manifold/citation.txt b/content/other/qml-benchmarks/hidden-manifold/citation.txt index c557a3d8..5dfa0bcd 100644 --- a/content/other/qml-benchmarks/hidden-manifold/citation.txt +++ b/content/other/qml-benchmarks/hidden-manifold/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/hidden-manifold}} + howpublished = {\url{https://pennylane.ai/datasets/hidden-manifold}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/hidden-manifold/dataset.json b/content/other/qml-benchmarks/hidden-manifold/dataset.json index fb4f081b..1f35d6b2 100644 --- a/content/other/qml-benchmarks/hidden-manifold/dataset.json +++ b/content/other/qml-benchmarks/hidden-manifold/dataset.json @@ -1,7 +1,30 @@ { "slug": "hidden-manifold", "class": { - "$path": "/other/_meta/class.json" + "slug": "hidden-manifold", + "name": "HiddenManifold", + "attributeList": [ + { + "name": "train", + "pythonType": "dict", + "doc": "Training sets. These are provided as a dictionary with form ``train[dimensions]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of dimensions between 2 and 20." + }, + { + "name": "diff_train", + "pythonType": "dict", + "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[n_manifolds]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of manifolds (n_manifolds) between 2 and 20." + }, + { + "name": "test", + "pythonType": "dict", + "doc": "Test sets. These are provided as a dictionary with form ``test[dimensions]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of dimensions between 2 and 20." + }, + { + "name": "diff_test", + "pythonType": "dict", + "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[n_manifolds]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of manifolds (n_manifolds) between 2 and 20." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,28 +55,6 @@ "extra": { "defaultParameters": { "name": "hidden-manifold" - }, - "extraAttributes": [ - { - "name": "train", - "pythonType": "dict", - "doc": "Training sets. These are provided as a dictionary with form ``train[dimensions]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of dimensions between 2 and 20." - }, - { - "name": "diff_train", - "pythonType": "dict", - "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[n_manifolds]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of manifolds (n_manifolds) between 2 and 20." - }, - { - "name": "test", - "pythonType": "dict", - "doc": "Test sets. These are provided as a dictionary with form ``test[dimensions]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of dimensions between 2 and 20." - }, - { - "name": "diff_test", - "pythonType": "dict", - "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[n_manifolds]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of manifolds (n_manifolds) between 2 and 20." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/hidden-manifold/meta.json b/content/other/qml-benchmarks/hidden-manifold/meta.json index d02f3185..4300de6f 100644 --- a/content/other/qml-benchmarks/hidden-manifold/meta.json +++ b/content/other/qml-benchmarks/hidden-manifold/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/qml-benchmarks/hidden-manifold/using_this_dataset.md b/content/other/qml-benchmarks/hidden-manifold/using_this_dataset.md index c6041d4d..9f1df0fd 100644 --- a/content/other/qml-benchmarks/hidden-manifold/using_this_dataset.md +++ b/content/other/qml-benchmarks/hidden-manifold/using_this_dataset.md @@ -28,7 +28,7 @@ There are two different dataset collections in this task: **Example usage** ```python -[ds] = qml.data.load("other", name="hidden-manifold") +[ds] = qml.data.load("hidden-manifold") ds.train['4']['inputs'] # points in 4-dimensional space ds.train['4']['labels'] # labels for the points above diff --git a/content/other/qml-benchmarks/hyperplanes/citation.txt b/content/other/qml-benchmarks/hyperplanes/citation.txt index 2d7e88e2..0aa393b6 100644 --- a/content/other/qml-benchmarks/hyperplanes/citation.txt +++ b/content/other/qml-benchmarks/hyperplanes/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/hyperplanes}} + howpublished = {\url{https://pennylane.ai/datasets/hyperplanes}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/hyperplanes/dataset.json b/content/other/qml-benchmarks/hyperplanes/dataset.json index 638ad64e..92eb6fd2 100644 --- a/content/other/qml-benchmarks/hyperplanes/dataset.json +++ b/content/other/qml-benchmarks/hyperplanes/dataset.json @@ -1,7 +1,20 @@ { "slug": "hyperplanes", "class": { - "$path": "/other/_meta/class.json" + "slug": "hyperplanes", + "name": "Hyperplanes", + "attributeList": [ + { + "name": "diff_train", + "pythonType": "dict", + "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[n_hyperplanes]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of hyperplanes (n_hyperplanes) between 2 and 20." + }, + { + "name": "diff_test", + "pythonType": "dict", + "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[n_hyperplanes]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of hyperplanes (n_hyperplanes) between 2 and 20." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,18 +45,6 @@ "extra": { "defaultParameters": { "name": "hyperplanes" - }, - "extraAttributes": [ - { - "name": "diff_train", - "pythonType": "dict", - "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[n_hyperplanes]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each number of hyperplanes (n_hyperplanes) between 2 and 20." - }, - { - "name": "diff_test", - "pythonType": "dict", - "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[n_hyperplanes]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each number of hyperplanes (n_hyperplanes) between 2 and 20." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/hyperplanes/meta.json b/content/other/qml-benchmarks/hyperplanes/meta.json index e6efbdd6..9c664135 100644 --- a/content/other/qml-benchmarks/hyperplanes/meta.json +++ b/content/other/qml-benchmarks/hyperplanes/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/qml-benchmarks/hyperplanes/using_this_dataset.md b/content/other/qml-benchmarks/hyperplanes/using_this_dataset.md index 0aa56f48..34eb2aab 100644 --- a/content/other/qml-benchmarks/hyperplanes/using_this_dataset.md +++ b/content/other/qml-benchmarks/hyperplanes/using_this_dataset.md @@ -23,7 +23,7 @@ The overall label is determined as the parity of the individual labels. **Example usage** ```python -[ds] = qml.data.load("other", name="hyperplanes") +[ds] = qml.data.load("hyperplanes") ds.diff_train['4']['inputs'] # points in 10-dimensional space for 4 hyperplanes ds.diff_train['4']['labels'] # labels for the points above diff --git a/content/other/qml-benchmarks/linearly-separable/citation.txt b/content/other/qml-benchmarks/linearly-separable/citation.txt index 3c814c01..340b86e5 100644 --- a/content/other/qml-benchmarks/linearly-separable/citation.txt +++ b/content/other/qml-benchmarks/linearly-separable/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/linearly-separable}} + howpublished = {\url{https://pennylane.ai/datasets/linearly-separable}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/linearly-separable/dataset.json b/content/other/qml-benchmarks/linearly-separable/dataset.json index aacf7db3..56bc4304 100644 --- a/content/other/qml-benchmarks/linearly-separable/dataset.json +++ b/content/other/qml-benchmarks/linearly-separable/dataset.json @@ -1,7 +1,20 @@ { "slug": "linearly-separable", "class": { - "$path": "/other/_meta/class.json" + "slug": "linearly-separable", + "name": "LinearlySeparable", + "attributeList": [ + { + "name": "train", + "pythonType": "dict", + "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each dimension between 2 and 20." + }, + { + "name": "test", + "pythonType": "dict", + "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each dimension between 2 and 20." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,18 +45,6 @@ "extra": { "defaultParameters": { "name": "linearly-separable" - }, - "extraAttributes": [ - { - "name": "train", - "pythonType": "dict", - "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each dimension between 2 and 20." - }, - { - "name": "test", - "pythonType": "dict", - "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each dimension between 2 and 20." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/linearly-separable/meta.json b/content/other/qml-benchmarks/linearly-separable/meta.json index 661eaefa..b668afaa 100644 --- a/content/other/qml-benchmarks/linearly-separable/meta.json +++ b/content/other/qml-benchmarks/linearly-separable/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/qml-benchmarks/linearly-separable/using_this_dataset.md b/content/other/qml-benchmarks/linearly-separable/using_this_dataset.md index 8da4465b..0534ee53 100644 --- a/content/other/qml-benchmarks/linearly-separable/using_this_dataset.md +++ b/content/other/qml-benchmarks/linearly-separable/using_this_dataset.md @@ -28,7 +28,7 @@ $x$ fulfill $|x w| > \delta$. The size of the margin grows with the dimension as **Example usage** ```python -[ds] = qml.data.load("other", name="linearly-separable") +[ds] = qml.data.load("linearly-separable") ds.train['4']['inputs'] # points in 4-dimensional space ds.train['4']['labels'] # labels for the points above diff --git a/content/other/qml-benchmarks/two-curves/citation.txt b/content/other/qml-benchmarks/two-curves/citation.txt index e30a7d75..3f35aad7 100644 --- a/content/other/qml-benchmarks/two-curves/citation.txt +++ b/content/other/qml-benchmarks/two-curves/citation.txt @@ -1,7 +1,7 @@ @misc{bowles2024subtledata, title={PennyLane Datasets for Better than classical? The subtle art of benchmarking quantum machine learning models}, author={Joseph Bowles and Shahnawaz Ahmed and Maria Schuld}, - howpublished = {\url{https://pennylane.ai/datasets/other/two-curves}} + howpublished = {\url{https://pennylane.ai/datasets/two-curves}} year={2024}} @misc{bowles2024subtle, diff --git a/content/other/qml-benchmarks/two-curves/dataset.json b/content/other/qml-benchmarks/two-curves/dataset.json index d7a3a0ee..02d942cb 100644 --- a/content/other/qml-benchmarks/two-curves/dataset.json +++ b/content/other/qml-benchmarks/two-curves/dataset.json @@ -1,7 +1,30 @@ { "slug": "two-curves", "class": { - "$path": "/other/_meta/class.json" + "slug": "two-curves", + "name": "TwoCurves", + "attributeList": [ + { + "name": "train", + "pythonType": "dict", + "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each dimension between 2 and 20." + }, + { + "name": "diff_train", + "pythonType": "dict", + "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[polynomialdegree]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each polynomial degree between 2 and 20." + }, + { + "name": "test", + "pythonType": "dict", + "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each dimension between 2 and 20." + }, + { + "name": "diff_test", + "pythonType": "dict", + "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[polynomialdegree]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each polynomial degree between 2 and 20." + } + ] }, "collection": { "$path": "/other/qml-benchmarks/_meta/collection.json" @@ -32,28 +55,6 @@ "extra": { "defaultParameters": { "name": "two-curves" - }, - "extraAttributes": [ - { - "name": "train", - "pythonType": "dict", - "doc": "Training sets. These are provided as a dictionary with form ``train[dimension]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each dimension between 2 and 20." - }, - { - "name": "diff_train", - "pythonType": "dict", - "doc": "Diff training sets. These are provided as a dictionary with form ``diff_train[polynomialdegree]['labels' or 'inputs'][index]`` and contain 240 labeled vectors for each polynomial degree between 2 and 20." - }, - { - "name": "test", - "pythonType": "dict", - "doc": "Test sets. These are provided as a dictionary with form ``test[dimension]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each dimension between 2 and 20." - }, - { - "name": "diff_test", - "pythonType": "dict", - "doc": "Diff test sets. These are provided as a dictionary with form ``diff_test[polynomialdegree]['labels' or 'inputs'][index]`` and contain 60 labeled vectors for each polynomial degree between 2 and 20." - } - ] + } } -} +} \ No newline at end of file diff --git a/content/other/qml-benchmarks/two-curves/meta.json b/content/other/qml-benchmarks/two-curves/meta.json index 5189d3c0..a2f58d4c 100644 --- a/content/other/qml-benchmarks/two-curves/meta.json +++ b/content/other/qml-benchmarks/two-curves/meta.json @@ -1,9 +1,15 @@ { "abstract": null, "authors": [ - "Joseph Bowles", - "Shahnawaz Ahmed", - "Maria Schuld" + { + "name": "Joseph Bowles" + }, + { + "name": "Shahnawaz Ahmed" + }, + { + "name": "Maria Schuld" + } ], "citation": { "$path": "citation.txt" diff --git a/content/other/qml-benchmarks/two-curves/using_this_dataset.md b/content/other/qml-benchmarks/two-curves/using_this_dataset.md index e3fed238..4bf791d9 100644 --- a/content/other/qml-benchmarks/two-curves/using_this_dataset.md +++ b/content/other/qml-benchmarks/two-curves/using_this_dataset.md @@ -28,7 +28,7 @@ There are two different dataset collections in this task: **Example usage** ```python -[ds] = qml.data.load("other", name="two-curves") +[ds] = qml.data.load("two-curves") ds.train['4']['inputs'] # points in 4-dimensional space ds.train['4']['labels'] # labels for the points above diff --git a/content/other/rydberggpt/citation.txt b/content/other/rydberggpt/citation.txt index a980d647..3a81eff6 100644 --- a/content/other/rydberggpt/citation.txt +++ b/content/other/rydberggpt/citation.txt @@ -1,7 +1,7 @@ @misc{fitzek2024rydberggptdata, title={PennyLane Datasets for RydbergGPT}, author={Fitzek, David and Teoh, Yi Hong and Fung, Hin Pok and Dagnew, Gebremedhin A and Merali, Ejaaz and Moss, M Schuyler and MacLellan, Benjamin and Melko, Roger G}, - howpublished = {\url{https://pennylane.ai/datasets/single-dataset/rydberggpt}} + howpublished = {\url{https://pennylane.ai/datasets/rydberggpt}} year={2024} } diff --git a/content/other/rydberggpt/dataset.json b/content/other/rydberggpt/dataset.json index 2f053baf..2883f175 100644 --- a/content/other/rydberggpt/dataset.json +++ b/content/other/rydberggpt/dataset.json @@ -1,33 +1,9 @@ { "slug": "rydberggpt", "class": { - "$path": "/other/_meta/class.json" - }, - "data": [ - { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/RydbergGPT/RydbergGPT_RydbergGPT.h5", - "parameters": { - "name": "rydberggpt" - }, - "extra": {} - } - ], - "downloadName": "rydberggpt", - "features": [ - { - "slug": "dataset-attributes", - "title": "Dataset Attributes", - "type": "DATA", - "content": { - "$path": "features/dataset-attributes.md" - } - } - ], - "meta": { - "$path": "meta.json" - }, - "extra": { - "extraAttributes": [ + "slug": "rydberggpt", + "name": "Rydberggpt", + "attributeList": [ { "name": "Rbs", "pythonType": "list[float]", @@ -71,5 +47,29 @@ "optional": false } ] - } -} + }, + "data": [ + { + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/RydbergGPT/RydbergGPT_RydbergGPT.h5", + "parameters": { + "name": "rydberggpt" + }, + "extra": {} + } + ], + "downloadName": "rydberggpt", + "features": [ + { + "slug": "dataset-attributes", + "title": "Dataset Attributes", + "type": "DATA", + "content": { + "$path": "features/dataset-attributes.md" + } + } + ], + "meta": { + "$path": "meta.json" + }, + "extra": {} +} \ No newline at end of file diff --git a/content/other/rydberggpt/meta.json b/content/other/rydberggpt/meta.json index 03127dff..a38f1391 100644 --- a/content/other/rydberggpt/meta.json +++ b/content/other/rydberggpt/meta.json @@ -1,14 +1,30 @@ { "abstract": null, "authors": [ - "David Fitzek", - "Yi Hong Teoh", - "Hin Pok Fung", - "Gebremedhin A. Dagnew", - "Ejaaz Merali", - "M. Schuyler Moss", - "Benjamin MacLellan", - "Roger G. Melko" + { + "name": "David Fitzek" + }, + { + "name": "Yi Hong Teoh" + }, + { + "name": "Hin Pok Fung" + }, + { + "name": "Gebremedhin A. Dagnew" + }, + { + "name": "Ejaaz Merali" + }, + { + "name": "M. Schuyler Moss" + }, + { + "name": "Benjamin MacLellan" + }, + { + "name": "Roger G. Melko" + } ], "citation": { "$path": "citation.txt" @@ -22,13 +38,13 @@ "Other" ], "title": "RydbergGPT", - "description": "This dataset contains various quantum properties that represent and describe the RydbergGPT under specified system parameters.", + "description": "This dataset contains the data used to train RydbergGPT, a generative pre-trained transformer designed to learn the measurement outcomes of a neutral atom array quantum computer.", "usingThisDataset": { "$path": "using_this_dataset.md" }, "heroImage": "https://assets.cloud.pennylane.ai/datasets/generic/hero/Datasets_GenericHero_2.png", "thumbnail": "https://assets.cloud.pennylane.ai/datasets/generic/thumbnail/Dataset_Thumb_RydbergGPT.png", "extra": {}, - "dateOfLastModification": "2024-09-12", + "dateOfLastModification": "2024-10-11", "dateOfPublication": "2024-09-11" } diff --git a/content/other/t-optimize/citation.txt b/content/other/t-optimize/citation.txt index 9da52c3f..736a25e2 100644 --- a/content/other/t-optimize/citation.txt +++ b/content/other/t-optimize/citation.txt @@ -1,6 +1,6 @@ @misc{Kottmann2024_op-T-mize, title={T-gate optimization}, author={Korbinian Kottmann}, - howpublished={\urlhttps://pennylane.ai/datasets/single-dataset/op-T-mize}, + howpublished={\urlhttps://pennylane.ai/datasets/op-T-mize}, year={2024} } \ No newline at end of file diff --git a/content/other/t-optimize/dataset.json b/content/other/t-optimize/dataset.json index f483df98..68c44b20 100644 --- a/content/other/t-optimize/dataset.json +++ b/content/other/t-optimize/dataset.json @@ -1,11 +1,34 @@ { "slug": "op-t-mize", "class": { - "$path": "/other/_meta/class.json" + "slug": "op-t-mize", + "name": "OpTMize", + "attributeList": [ + { + "name": "circuit_names", + "pythonType": "list[str]", + "doc": "Ordered list of the names of the benchmark quantum circuits." + }, + { + "name": "circuits", + "pythonType": "list[[`QuantumScript`](https://docs.pennylane.ai/en/stable/code/api/pennylane.tape.QuantumScript.html)]", + "doc": "Ordered list of the respective quantum circuits." + }, + { + "name": "n_wires", + "pythonType": "list[int]", + "doc": "Ordered list of qubit counts for the respective quantum circuits." + }, + { + "name": "wires", + "pythonType": "list[int]", + "doc": "Ordered list of wires for the respective quantum circuits." + } + ] }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/BenchmarkCircuitsCliffordT/BenchmarkCircuitsCliffordT.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/other/op-T-mize/op-T-mize.h5", "parameters": { "name": "op-T-mize" }, @@ -29,28 +52,6 @@ "extra": { "defaultParameters": { "name": "op-T-mize" - }, - "extraAttributes": [ - { - "name": "circuits", - "pythonType": "List[QuantumScript]", - "doc": "Ordered list of the respective quantum circuits." - }, - { - "name": "circuit_names", - "pythonType": "List[string]", - "doc": "Ordered list of the names of the benchmark quantum circuits." - }, - { - "name": "n_wires", - "pythonType": "List[int]", - "doc": "Ordered list of qubit counts for the respective quantum circuits." - }, - { - "name": "wires", - "pythonType": "List[List[int]]", - "doc": "Ordered list of wires for the respective quantum circuits." - } - ] + } } -} \ No newline at end of file +} diff --git a/content/other/t-optimize/meta.json b/content/other/t-optimize/meta.json index bf8598f1..44df83f2 100644 --- a/content/other/t-optimize/meta.json +++ b/content/other/t-optimize/meta.json @@ -1,7 +1,9 @@ { "abstract": null, "authors": [ - "Korbinian Kottmann" + { + "name": "Korbinian Kottmann" + } ], "citation": { "$path": "citation.txt" @@ -10,8 +12,8 @@ "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/deed.en)", "sourceCodeUrl": null, "tags": [ - "Other" - ], + "Other" + ], "title": "op-T-mize", "description": "Quantum circuits that are commonly used to benchmark T-gate optimization techniques.", "dateOfLastModification": "2024-09-19", @@ -22,4 +24,4 @@ "heroImage": "https://assets.cloud.pennylane.ai/datasets/generic/hero/Datasets_GenericHero_2.png", "thumbnail": "op-t-mize.png", "extra": {} -} \ No newline at end of file +} diff --git a/content/other/t-optimize/using_this_dataset.md b/content/other/t-optimize/using_this_dataset.md index 1618d0a8..647e788b 100644 --- a/content/other/t-optimize/using_this_dataset.md +++ b/content/other/t-optimize/using_this_dataset.md @@ -17,7 +17,7 @@ These circuits are commonly encountered in literature as a test-bed for techniqu Basic properties of the dataset: ```python ->>> [ds] = qml.data.load("other", name="op-T-mize") +>>> [ds] = qml.data.load("op-T-mize") >>> # ordered list of circuits as QuantumScript objects >>> ds.circuits @@ -101,4 +101,4 @@ If you want to obtain only a specific sub-set of circuits by their name, you can >>> circuits_dict = {name : circuit for name, circuit in zip(ds.circuit_names, ds.circuits)} >>> circuits_dict["gf2^4_mult"] -``` \ No newline at end of file +``` diff --git a/content/qchem/_meta/class.json b/content/qchem/_meta/class.json index 49e51a8f..dea09377 100644 --- a/content/qchem/_meta/class.json +++ b/content/qchem/_meta/class.json @@ -160,6 +160,12 @@ } ], "parameterList": [ + { + "name": "molname", + "title": "Molecule Name", + "description": null, + "optional": false + }, { "name": "basis", "title": "Basis", @@ -167,13 +173,13 @@ "optional": false }, { - "name": "bond_length", + "name": "bondlength", "title": "Bond length", "description": null, "optional": true }, { - "name": "bond_angle", + "name": "bondangle", "title": "Bond angle", "description": null, "optional": true diff --git a/content/qchem/beh2-molecule/citation.txt b/content/qchem/beh2-molecule/citation.txt index b44eb004..af881896 100644 --- a/content/qchem/beh2-molecule/citation.txt +++ b/content/qchem/beh2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/beh2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/beh2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/beh2-molecule/dataset.json b/content/qchem/beh2-molecule/dataset.json index 10f1f6f8..c09d170d 100644 --- a/content/qchem/beh2-molecule/dataset.json +++ b/content/qchem/beh2-molecule/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.5/BEH2_STO-3G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.5/BeH2_STO-3G_0.5.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.54/BEH2_STO-3G_0.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.54/BeH2_STO-3G_0.54.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.58/BEH2_STO-3G_0.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.58/BeH2_STO-3G_0.58.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.62/BEH2_STO-3G_0.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.62/BeH2_STO-3G_0.62.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.66/BEH2_STO-3G_0.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.66/BeH2_STO-3G_0.66.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.7/BEH2_STO-3G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.7/BeH2_STO-3G_0.7.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.74/BEH2_STO-3G_0.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.74/BeH2_STO-3G_0.74.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.78/BEH2_STO-3G_0.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.78/BeH2_STO-3G_0.78.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.82/BEH2_STO-3G_0.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.82/BeH2_STO-3G_0.82.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.86/BEH2_STO-3G_0.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.86/BeH2_STO-3G_0.86.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.9/BEH2_STO-3G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.9/BeH2_STO-3G_0.9.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.94/BEH2_STO-3G_0.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.94/BeH2_STO-3G_0.94.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -152,11 +164,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/0.98/BEH2_STO-3G_0.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/0.98/BeH2_STO-3G_0.98.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -164,11 +177,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.02/BEH2_STO-3G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.02/BeH2_STO-3G_1.02.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -176,11 +190,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.06/BEH2_STO-3G_1.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.06/BeH2_STO-3G_1.06.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -188,11 +203,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.1/BEH2_STO-3G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.1/BeH2_STO-3G_1.1.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -200,11 +216,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.14/BEH2_STO-3G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.14/BeH2_STO-3G_1.14.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -212,11 +229,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.18/BEH2_STO-3G_1.18.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.18/BeH2_STO-3G_1.18.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -224,11 +242,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.22/BEH2_STO-3G_1.22.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.22/BeH2_STO-3G_1.22.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -236,11 +255,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.26/BEH2_STO-3G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.26/BeH2_STO-3G_1.26.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -248,11 +268,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.3/BEH2_STO-3G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.3/BeH2_STO-3G_1.3.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -260,11 +281,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.33/BEH2_STO-3G_1.33.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.33/BeH2_STO-3G_1.33.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.33", + "bondlength": "1.33", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -272,11 +294,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.34/BEH2_STO-3G_1.34.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.34/BeH2_STO-3G_1.34.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -284,11 +307,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.38/BEH2_STO-3G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.38/BeH2_STO-3G_1.38.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -296,11 +320,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.42/BEH2_STO-3G_1.42.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.42/BeH2_STO-3G_1.42.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -308,11 +333,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.46/BEH2_STO-3G_1.46.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.46/BeH2_STO-3G_1.46.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -320,11 +346,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.5/BEH2_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.5/BeH2_STO-3G_1.5.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -332,11 +359,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.54/BEH2_STO-3G_1.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.54/BeH2_STO-3G_1.54.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -344,11 +372,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.58/BEH2_STO-3G_1.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.58/BeH2_STO-3G_1.58.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -356,11 +385,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.62/BEH2_STO-3G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.62/BeH2_STO-3G_1.62.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -368,11 +398,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.66/BEH2_STO-3G_1.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.66/BeH2_STO-3G_1.66.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -380,11 +411,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.7/BEH2_STO-3G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.7/BeH2_STO-3G_1.7.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -392,11 +424,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.74/BEH2_STO-3G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.74/BeH2_STO-3G_1.74.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -404,11 +437,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.78/BEH2_STO-3G_1.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.78/BeH2_STO-3G_1.78.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -416,11 +450,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.82/BEH2_STO-3G_1.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.82/BeH2_STO-3G_1.82.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -428,11 +463,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.86/BEH2_STO-3G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.86/BeH2_STO-3G_1.86.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -440,11 +476,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.9/BEH2_STO-3G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.9/BeH2_STO-3G_1.9.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -452,11 +489,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.94/BEH2_STO-3G_1.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.94/BeH2_STO-3G_1.94.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -464,11 +502,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/1.98/BEH2_STO-3G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/1.98/BeH2_STO-3G_1.98.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -476,11 +515,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/2.02/BEH2_STO-3G_2.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/2.02/BeH2_STO-3G_2.02.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -488,11 +528,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/2.06/BEH2_STO-3G_2.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/2.06/BeH2_STO-3G_2.06.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -500,11 +541,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BEH2/STO-3G/2.1/BEH2_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BeH2/STO-3G/2.1/BeH2_STO-3G_2.1.h5", "parameters": { + "molname": "BeH2", "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HBeH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HBeH = 180\u00b0", - "bond_length": "1.33", + "bondangle": "\u2221 HBeH = 180\u00b0", + "bondlength": "1.33", "number_of_spin_orbitals": "14" } + }, + "parameterTree": { + "next": { + "BeH2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.33", + "next": {} + } + } + } + } } } diff --git a/content/qchem/beh2-molecule/meta.json b/content/qchem/beh2-molecule/meta.json index d45cfce0..2b21b745 100644 --- a/content/qchem/beh2-molecule/meta.json +++ b/content/qchem/beh2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/bh3-molecule/citation.txt b/content/qchem/bh3-molecule/citation.txt index 6da27961..272eb0f8 100644 --- a/content/qchem/bh3-molecule/citation.txt +++ b/content/qchem/bh3-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/bh3-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/bh3-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/bh3-molecule/dataset.json b/content/qchem/bh3-molecule/dataset.json index b6b9cce6..d254d222 100644 --- a/content/qchem/bh3-molecule/dataset.json +++ b/content/qchem/bh3-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.5/BH3_STO-3G_0.5.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.53/BH3_STO-3G_0.53.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.53", + "bondlength": "0.53", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.56/BH3_STO-3G_0.56.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.56", + "bondlength": "0.56", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.59/BH3_STO-3G_0.59.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.59", + "bondlength": "0.59", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.62/BH3_STO-3G_0.62.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.65/BH3_STO-3G_0.65.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.65", + "bondlength": "0.65", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.68/BH3_STO-3G_0.68.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.68", + "bondlength": "0.68", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.71/BH3_STO-3G_0.71.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.71", + "bondlength": "0.71", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.74/BH3_STO-3G_0.74.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.77/BH3_STO-3G_0.77.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.77", + "bondlength": "0.77", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.8/BH3_STO-3G_0.8.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.83/BH3_STO-3G_0.83.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.83", + "bondlength": "0.83", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.86/BH3_STO-3G_0.86.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.89/BH3_STO-3G_0.89.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.89", + "bondlength": "0.89", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.92/BH3_STO-3G_0.92.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.92", + "bondlength": "0.92", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.95/BH3_STO-3G_0.95.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.95", + "bondlength": "0.95", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/0.98/BH3_STO-3G_0.98.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.01/BH3_STO-3G_1.01.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.01", + "bondlength": "1.01", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.04/BH3_STO-3G_1.04.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.04", + "bondlength": "1.04", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.07/BH3_STO-3G_1.07.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.07", + "bondlength": "1.07", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.1/BH3_STO-3G_1.1.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.13/BH3_STO-3G_1.13.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.13", + "bondlength": "1.13", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.16/BH3_STO-3G_1.16.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.16", + "bondlength": "1.16", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.189/BH3_STO-3G_1.189.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.189", + "bondlength": "1.189", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.19/BH3_STO-3G_1.19.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.19", + "bondlength": "1.19", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.22/BH3_STO-3G_1.22.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.25/BH3_STO-3G_1.25.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.25", + "bondlength": "1.25", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.28/BH3_STO-3G_1.28.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.28", + "bondlength": "1.28", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.31/BH3_STO-3G_1.31.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.31", + "bondlength": "1.31", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.33/BH3_STO-3G_1.33.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.33", + "bondlength": "1.33", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.34/BH3_STO-3G_1.34.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.37/BH3_STO-3G_1.37.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.37", + "bondlength": "1.37", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.4/BH3_STO-3G_1.4.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.4", + "bondlength": "1.4", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.43/BH3_STO-3G_1.43.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.43", + "bondlength": "1.43", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.46/BH3_STO-3G_1.46.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.49/BH3_STO-3G_1.49.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.49", + "bondlength": "1.49", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.52/BH3_STO-3G_1.52.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.52", + "bondlength": "1.52", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.55/BH3_STO-3G_1.55.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.55", + "bondlength": "1.55", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.58/BH3_STO-3G_1.58.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.61/BH3_STO-3G_1.61.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.61", + "bondlength": "1.61", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.64/BH3_STO-3G_1.64.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.64", + "bondlength": "1.64", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.67/BH3_STO-3G_1.67.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.67", + "bondlength": "1.67", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -514,9 +556,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.7/BH3_STO-3G_1.7.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -526,9 +569,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/1.98/BH3_STO-3G_1.98.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -538,9 +582,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/2.06/BH3_STO-3G_2.06.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -550,9 +595,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/BH3/STO-3G/2.1/BH3_STO-3G_2.1.h5", "parameters": { + "molname": "BH3", "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HBH = 120\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -596,8 +642,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -634,9 +680,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HBH = 120\u00b0", - "bond_length": "1.189", + "bondangle": "\u2221 HBH = 120\u00b0", + "bondlength": "1.189", "number_of_spin_orbitals": "16" } + }, + "parameterTree": { + "next": { + "BH3": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.189", + "next": {} + } + } + } + } } } diff --git a/content/qchem/bh3-molecule/meta.json b/content/qchem/bh3-molecule/meta.json index 52d9fc6b..50e1002c 100644 --- a/content/qchem/bh3-molecule/meta.json +++ b/content/qchem/bh3-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/c2-molecule/citation.txt b/content/qchem/c2-molecule/citation.txt index 494e5d79..df870a21 100644 --- a/content/qchem/c2-molecule/citation.txt +++ b/content/qchem/c2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/c2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/c2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/c2-molecule/dataset.json b/content/qchem/c2-molecule/dataset.json index 15b4748c..20a651a8 100644 --- a/content/qchem/c2-molecule/dataset.json +++ b/content/qchem/c2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/0.5/C2_STO-3G_0.5.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/0.7/C2_STO-3G_0.7.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/0.9/C2_STO-3G_0.9.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.1/C2_STO-3G_1.1.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.246/C2_STO-3G_1.246.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.246", + "bondlength": "1.246", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.3/C2_STO-3G_1.3.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.5/C2_STO-3G_1.5.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.7/C2_STO-3G_1.7.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/1.9/C2_STO-3G_1.9.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/2.1/C2_STO-3G_2.1.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/2.3/C2_STO-3G_2.3.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2/STO-3G/2.5/C2_STO-3G_2.5.h5", "parameters": { + "molname": "C2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -188,8 +200,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -226,9 +238,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.246", + "bondangle": "N\\A", + "bondlength": "1.246", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "C2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.246", + "next": {} + } + } + } + } } } diff --git a/content/qchem/c2-molecule/meta.json b/content/qchem/c2-molecule/meta.json index 74334e28..971548f8 100644 --- a/content/qchem/c2-molecule/meta.json +++ b/content/qchem/c2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/c2h2-molecule/citation.txt b/content/qchem/c2h2-molecule/citation.txt index e9cecde9..85fec878 100644 --- a/content/qchem/c2h2-molecule/citation.txt +++ b/content/qchem/c2h2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/c2h2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/c2h2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/c2h2-molecule/dataset.json b/content/qchem/c2h2-molecule/dataset.json index 9d1ffeb0..253fe1c8 100644 --- a/content/qchem/c2h2-molecule/dataset.json +++ b/content/qchem/c2h2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2H2/STO-3G/1.203/C2H2_STO-3G_1.203.h5", "parameters": { + "molname": "C2H2", "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 180.0\u00b0", - "bond_length": "1.203", + "bondlength": "1.203", + "bondangle": "\u2221 CCH = 180.0\u00b0", "number_of_spin_orbitals": "24" }, "extra": { @@ -56,8 +57,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -94,9 +95,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 180.0\u00b0", - "bond_length": "1.203", + "bondangle": "\u2221 CCH = 180.0\u00b0", + "bondlength": "1.203", "number_of_spin_orbitals": "24" } + }, + "parameterTree": { + "next": { + "C2H2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.203", + "next": {} + } + } + } + } } } diff --git a/content/qchem/c2h2-molecule/meta.json b/content/qchem/c2h2-molecule/meta.json index c2c073c8..bc7c454b 100644 --- a/content/qchem/c2h2-molecule/meta.json +++ b/content/qchem/c2h2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/c2h4-molecule/citation.txt b/content/qchem/c2h4-molecule/citation.txt index ac775f51..552a482c 100644 --- a/content/qchem/c2h4-molecule/citation.txt +++ b/content/qchem/c2h4-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/c2h4-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/c2h4-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/c2h4-molecule/dataset.json b/content/qchem/c2h4-molecule/dataset.json index c78a60f0..47df0783 100644 --- a/content/qchem/c2h4-molecule/dataset.json +++ b/content/qchem/c2h4-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2H4/STO-3G/1.339/C2H4_STO-3G_1.339.h5", "parameters": { + "molname": "C2H4", "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 121.2\u00b0, \u2221 HCH = 117.6\u00b0", - "bond_length": "1.339", + "bondlength": "1.339", + "bondangle": "\u2221 CCH = 121.2\u00b0, \u2221 HCH = 117.6\u00b0", "number_of_spin_orbitals": "28" }, "extra": { @@ -78,9 +79,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 121.2\u00b0, \u2221 HCH = 117.6\u00b0", - "bond_length": "1.339", + "bondangle": "\u2221 CCH = 121.2\u00b0, \u2221 HCH = 117.6\u00b0", + "bondlength": "1.339", "number_of_spin_orbitals": "28" } + }, + "parameterTree": { + "next": { + "C2H4": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.339", + "next": {} + } + } + } + } } } diff --git a/content/qchem/c2h4-molecule/meta.json b/content/qchem/c2h4-molecule/meta.json index be721adc..18ad05e0 100644 --- a/content/qchem/c2h4-molecule/meta.json +++ b/content/qchem/c2h4-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/c2h6-molecule/citation.txt b/content/qchem/c2h6-molecule/citation.txt index 5a82baae..a773e063 100644 --- a/content/qchem/c2h6-molecule/citation.txt +++ b/content/qchem/c2h6-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/c2h6-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/c2h6-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/c2h6-molecule/dataset.json b/content/qchem/c2h6-molecule/dataset.json index c7138fec..6022e895 100644 --- a/content/qchem/c2h6-molecule/dataset.json +++ b/content/qchem/c2h6-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/C2H6/STO-3G/1.535/C2H6_STO-3G_1.535.h5", "parameters": { + "molname": "C2H6", "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 110.9\u00b0, \u2221 HCH = 108.0\u00b0", - "bond_length": "1.535", + "bondlength": "1.535", + "bondangle": "\u2221 CCH = 110.9\u00b0, \u2221 HCH = 108.0\u00b0", "number_of_spin_orbitals": "32" }, "extra": { @@ -78,9 +79,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 CCH = 110.9\u00b0, \u2221 HCH = 108.0\u00b0", - "bond_length": "1.535", + "bondangle": "\u2221 CCH = 110.9\u00b0, \u2221 HCH = 108.0\u00b0", + "bondlength": "1.535", "number_of_spin_orbitals": "30" } + }, + "parameterTree": { + "next": { + "C2H6": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.535", + "next": {} + } + } + } + } } } diff --git a/content/qchem/c2h6-molecule/meta.json b/content/qchem/c2h6-molecule/meta.json index 13d391d2..1bd67676 100644 --- a/content/qchem/c2h6-molecule/meta.json +++ b/content/qchem/c2h6-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/ch2-molecule/citation.txt b/content/qchem/ch2-molecule/citation.txt index 5d916f3d..1acc3e23 100644 --- a/content/qchem/ch2-molecule/citation.txt +++ b/content/qchem/ch2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/ch2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/ch2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/ch2-molecule/dataset.json b/content/qchem/ch2-molecule/dataset.json index 221fb8cd..492453d6 100644 --- a/content/qchem/ch2-molecule/dataset.json +++ b/content/qchem/ch2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.5/CH2_STO-3G_0.5.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.54/CH2_STO-3G_0.54.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.58/CH2_STO-3G_0.58.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.62/CH2_STO-3G_0.62.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.66/CH2_STO-3G_0.66.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.7/CH2_STO-3G_0.7.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.74/CH2_STO-3G_0.74.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.78/CH2_STO-3G_0.78.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.82/CH2_STO-3G_0.82.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.86/CH2_STO-3G_0.86.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.9/CH2_STO-3G_0.9.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.94/CH2_STO-3G_0.94.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/0.98/CH2_STO-3G_0.98.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.02/CH2_STO-3G_1.02.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.06/CH2_STO-3G_1.06.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.085/CH2_STO-3G_1.085.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.085", + "bondlength": "1.085", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.1/CH2_STO-3G_1.1.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.14/CH2_STO-3G_1.14.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.18/CH2_STO-3G_1.18.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.22/CH2_STO-3G_1.22.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.26/CH2_STO-3G_1.26.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.3/CH2_STO-3G_1.3.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.34/CH2_STO-3G_1.34.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.38/CH2_STO-3G_1.38.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.42/CH2_STO-3G_1.42.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.46/CH2_STO-3G_1.46.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.5/CH2_STO-3G_1.5.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.54/CH2_STO-3G_1.54.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.58/CH2_STO-3G_1.58.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.62/CH2_STO-3G_1.62.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.66/CH2_STO-3G_1.66.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.7/CH2_STO-3G_1.7.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.74/CH2_STO-3G_1.74.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.78/CH2_STO-3G_1.78.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.82/CH2_STO-3G_1.82.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.86/CH2_STO-3G_1.86.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.9/CH2_STO-3G_1.9.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.94/CH2_STO-3G_1.94.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/1.98/CH2_STO-3G_1.98.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/2.02/CH2_STO-3G_2.02.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/2.06/CH2_STO-3G_2.06.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2/STO-3G/2.1/CH2_STO-3G_2.1.h5", "parameters": { + "molname": "CH2", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HCH = 135.503\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 135.503\u00b0", - "bond_length": "1.085", + "bondangle": "\u2221 HCH = 135.503\u00b0", + "bondlength": "1.085", "number_of_spin_orbitals": "14" } + }, + "parameterTree": { + "next": { + "CH2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.085", + "next": {} + } + } + } + } } } diff --git a/content/qchem/ch2-molecule/meta.json b/content/qchem/ch2-molecule/meta.json index db959c90..3b763323 100644 --- a/content/qchem/ch2-molecule/meta.json +++ b/content/qchem/ch2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry" @@ -25,4 +27,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/ch4-molecule/citation.txt b/content/qchem/ch4-molecule/citation.txt index 95d2454a..4f6797bc 100644 --- a/content/qchem/ch4-molecule/citation.txt +++ b/content/qchem/ch4-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/ch4-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/ch4-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/ch4-molecule/dataset.json b/content/qchem/ch4-molecule/dataset.json index fc77906c..923922e8 100644 --- a/content/qchem/ch4-molecule/dataset.json +++ b/content/qchem/ch4-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/0.5/CH4_STO-3G_0.5.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/0.7/CH4_STO-3G_0.7.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/0.9/CH4_STO-3G_0.9.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.086/CH4_STO-3G_1.086.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.086", + "bondlength": "1.086", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.1/CH4_STO-3G_1.1.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.3/CH4_STO-3G_1.3.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.5/CH4_STO-3G_1.5.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.7/CH4_STO-3G_1.7.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/1.9/CH4_STO-3G_1.9.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/2.1/CH4_STO-3G_2.1.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/2.3/CH4_STO-3G_2.3.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH4/STO-3G/2.5/CH4_STO-3G_2.5.h5", "parameters": { + "molname": "CH4", "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "\u2221 HCH = 109.5\u00b0", "number_of_spin_orbitals": "18" }, "extra": { @@ -188,8 +200,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -226,9 +238,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HCH = 109.5\u00b0", - "bond_length": "1.086", + "bondangle": "\u2221 HCH = 109.5\u00b0", + "bondlength": "1.086", "number_of_spin_orbitals": "18" } + }, + "parameterTree": { + "next": { + "CH4": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.086", + "next": {} + } + } + } + } } } diff --git a/content/qchem/ch4-molecule/meta.json b/content/qchem/ch4-molecule/meta.json index 2277d798..fec5fa77 100644 --- a/content/qchem/ch4-molecule/meta.json +++ b/content/qchem/ch4-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/co-molecule/citation.txt b/content/qchem/co-molecule/citation.txt index 549d1c80..522d778e 100644 --- a/content/qchem/co-molecule/citation.txt +++ b/content/qchem/co-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/co-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/co-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/co-molecule/dataset.json b/content/qchem/co-molecule/dataset.json index b2733e7f..8fd59b9b 100644 --- a/content/qchem/co-molecule/dataset.json +++ b/content/qchem/co-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/0.5/CO_STO-3G_0.5.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/0.7/CO_STO-3G_0.7.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/0.9/CO_STO-3G_0.9.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.1/CO_STO-3G_1.1.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.128/CO_STO-3G_1.128.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.128", + "bondlength": "1.128", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.3/CO_STO-3G_1.3.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.5/CO_STO-3G_1.5.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.7/CO_STO-3G_1.7.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/1.9/CO_STO-3G_1.9.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/2.1/CO_STO-3G_2.1.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/2.3/CO_STO-3G_2.3.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO/STO-3G/2.5/CO_STO-3G_2.5.h5", "parameters": { + "molname": "CO", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -210,9 +222,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.128", + "bondangle": "N\\A", + "bondlength": "1.128", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "CO": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.128", + "next": {} + } + } + } + } } } diff --git a/content/qchem/co-molecule/meta.json b/content/qchem/co-molecule/meta.json index 95056c05..a3af64ed 100644 --- a/content/qchem/co-molecule/meta.json +++ b/content/qchem/co-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/co2-molecule/citation.txt b/content/qchem/co2-molecule/citation.txt index 656318c3..b2ffa04a 100644 --- a/content/qchem/co2-molecule/citation.txt +++ b/content/qchem/co2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/co2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/co2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/co2-molecule/dataset.json b/content/qchem/co2-molecule/dataset.json index 08cd9dbd..268ae35c 100644 --- a/content/qchem/co2-molecule/dataset.json +++ b/content/qchem/co2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CO2/STO-3G/1.162/CO2_STO-3G_1.162.h5", "parameters": { + "molname": "CO2", "basis": "STO-3G", - "bond_angle": "\u2221 OCO = 180.0\u00b0", - "bond_length": "1.162", + "bondlength": "1.162", + "bondangle": "\u2221 OCO = 180.0\u00b0", "number_of_spin_orbitals": "30" }, "extra": { @@ -56,8 +57,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -94,9 +95,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 OCO = 180.0\u00b0", - "bond_length": "1.162", + "bondangle": "\u2221 OCO = 180.0\u00b0", + "bondlength": "1.162", "number_of_spin_orbitals": "30" } + }, + "parameterTree": { + "next": { + "CO2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.162", + "next": {} + } + } + } + } } } diff --git a/content/qchem/co2-molecule/meta.json b/content/qchem/co2-molecule/meta.json index 5ff2c784..6bca0f8b 100644 --- a/content/qchem/co2-molecule/meta.json +++ b/content/qchem/co2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h10-molecule/citation.txt b/content/qchem/h10-molecule/citation.txt index febdf82d..e0a9275e 100644 --- a/content/qchem/h10-molecule/citation.txt +++ b/content/qchem/h10-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h10-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h10-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h10-molecule/dataset.json b/content/qchem/h10-molecule/dataset.json index 29dd1656..93944115 100644 --- a/content/qchem/h10-molecule/dataset.json +++ b/content/qchem/h10-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H10/STO-3G/1.0/H10_STO-3G_1.0.h5", "parameters": { + "molname": "H10", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -56,8 +57,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -94,9 +95,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1", + "bondangle": "N\\A", + "bondlength": "1", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "H10": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.0", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h10-molecule/meta.json b/content/qchem/h10-molecule/meta.json index 70241e6d..092027fe 100644 --- a/content/qchem/h10-molecule/meta.json +++ b/content/qchem/h10-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h2-molecule/citation.txt b/content/qchem/h2-molecule/citation.txt index 3575e073..e23ffdb8 100644 --- a/content/qchem/h2-molecule/citation.txt +++ b/content/qchem/h2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h2-molecule/dataset.json b/content/qchem/h2-molecule/dataset.json index 8877d76a..5a9f9870 100644 --- a/content/qchem/h2-molecule/dataset.json +++ b/content/qchem/h2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.54/H2_6-31G_0.54.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.5/H2_6-31G_0.5.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.58/H2_6-31G_0.58.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.62/H2_6-31G_0.62.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.66/H2_6-31G_0.66.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.742/H2_6-31G_0.742.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.742", + "bondlength": "0.742", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.74/H2_6-31G_0.74.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.7/H2_6-31G_0.7.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.78/H2_6-31G_0.78.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.82/H2_6-31G_0.82.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.86/H2_6-31G_0.86.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.94/H2_6-31G_0.94.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.9/H2_6-31G_0.9.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/0.98/H2_6-31G_0.98.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.02/H2_6-31G_1.02.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.06/H2_6-31G_1.06.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.14/H2_6-31G_1.14.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.1/H2_6-31G_1.1.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.18/H2_6-31G_1.18.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.22/H2_6-31G_1.22.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.26/H2_6-31G_1.26.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.34/H2_6-31G_1.34.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.3/H2_6-31G_1.3.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.38/H2_6-31G_1.38.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.42/H2_6-31G_1.42.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.46/H2_6-31G_1.46.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.54/H2_6-31G_1.54.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.5/H2_6-31G_1.5.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.58/H2_6-31G_1.58.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.62/H2_6-31G_1.62.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.66/H2_6-31G_1.66.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.74/H2_6-31G_1.74.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.7/H2_6-31G_1.7.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.78/H2_6-31G_1.78.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.82/H2_6-31G_1.82.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.86/H2_6-31G_1.86.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.94/H2_6-31G_1.94.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.9/H2_6-31G_1.9.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/1.98/H2_6-31G_1.98.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/2.02/H2_6-31G_2.02.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/2.06/H2_6-31G_2.06.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/6-31G/2.1/H2_6-31G_2.1.h5", "parameters": { + "molname": "H2", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -514,9 +556,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/0.5/H2_CC-PVDZ_0.5.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -526,9 +569,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/0.7/H2_CC-PVDZ_0.7.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -538,9 +582,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/0.742/H2_CC-PVDZ_0.742.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.742", + "bondlength": "0.742", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -550,9 +595,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/0.9/H2_CC-PVDZ_0.9.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -562,9 +608,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/1.1/H2_CC-PVDZ_1.1.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -574,9 +621,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/1.3/H2_CC-PVDZ_1.3.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -586,9 +634,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/1.5/H2_CC-PVDZ_1.5.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -598,9 +647,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/1.7/H2_CC-PVDZ_1.7.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -610,9 +660,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/1.9/H2_CC-PVDZ_1.9.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -622,9 +673,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/2.1/H2_CC-PVDZ_2.1.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -634,9 +686,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/2.3/H2_CC-PVDZ_2.3.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -646,9 +699,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/CC-PVDZ/2.5/H2_CC-PVDZ_2.5.h5", "parameters": { + "molname": "H2", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -658,9 +712,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.5/H2_STO-3G_0.5.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -670,9 +725,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.54/H2_STO-3G_0.54.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -682,9 +738,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.58/H2_STO-3G_0.58.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -694,9 +751,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.62/H2_STO-3G_0.62.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -706,9 +764,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.66/H2_STO-3G_0.66.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -718,9 +777,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.7/H2_STO-3G_0.7.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -730,9 +790,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.742/H2_STO-3G_0.742.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.742", + "bondlength": "0.742", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -742,9 +803,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.74/H2_STO-3G_0.74.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -754,9 +816,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.78/H2_STO-3G_0.78.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -766,9 +829,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.82/H2_STO-3G_0.82.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -778,9 +842,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.86/H2_STO-3G_0.86.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -790,9 +855,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.9/H2_STO-3G_0.9.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -802,9 +868,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.94/H2_STO-3G_0.94.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -814,9 +881,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/0.98/H2_STO-3G_0.98.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -826,9 +894,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.02/H2_STO-3G_1.02.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -838,9 +907,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.06/H2_STO-3G_1.06.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -850,9 +920,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.1/H2_STO-3G_1.1.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -862,9 +933,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.14/H2_STO-3G_1.14.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -874,9 +946,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.18/H2_STO-3G_1.18.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -886,9 +959,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.22/H2_STO-3G_1.22.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -898,9 +972,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.26/H2_STO-3G_1.26.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -910,9 +985,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.3/H2_STO-3G_1.3.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -922,9 +998,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.34/H2_STO-3G_1.34.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -934,9 +1011,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.38/H2_STO-3G_1.38.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -946,9 +1024,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.42/H2_STO-3G_1.42.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -958,9 +1037,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.46/H2_STO-3G_1.46.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -970,9 +1050,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.5/H2_STO-3G_1.5.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -982,9 +1063,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.54/H2_STO-3G_1.54.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -994,9 +1076,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.58/H2_STO-3G_1.58.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1006,9 +1089,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.62/H2_STO-3G_1.62.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1018,9 +1102,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.66/H2_STO-3G_1.66.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1030,9 +1115,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.7/H2_STO-3G_1.7.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1042,9 +1128,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.74/H2_STO-3G_1.74.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1054,9 +1141,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.78/H2_STO-3G_1.78.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1066,9 +1154,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.82/H2_STO-3G_1.82.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1078,9 +1167,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.86/H2_STO-3G_1.86.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1090,9 +1180,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.9/H2_STO-3G_1.9.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1102,9 +1193,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.94/H2_STO-3G_1.94.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1114,9 +1206,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/1.98/H2_STO-3G_1.98.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1126,9 +1219,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/2.02/H2_STO-3G_2.02.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1138,9 +1232,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/2.06/H2_STO-3G_2.06.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1150,9 +1245,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2/STO-3G/2.1/H2_STO-3G_2.1.h5", "parameters": { + "molname": "H2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1196,8 +1292,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -1234,9 +1330,30 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.742", + "bondangle": "N\\A", + "bondlength": "0.742", "number_of_spin_orbitals": "4" } + }, + "parameterTree": { + "next": { + "H2": { + "default": "STO-3G", + "next": { + "6-31G": { + "default": "0.742", + "next": {} + }, + "CC-PVDZ": { + "default": "0.742", + "next": {} + }, + "STO-3G": { + "default": "0.742", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h2-molecule/meta.json b/content/qchem/h2-molecule/meta.json index f253d341..7a30d2e6 100644 --- a/content/qchem/h2-molecule/meta.json +++ b/content/qchem/h2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h2o-molecule/citation.txt b/content/qchem/h2o-molecule/citation.txt index 2930f50c..9596a219 100644 --- a/content/qchem/h2o-molecule/citation.txt +++ b/content/qchem/h2o-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h2o-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h2o-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h2o-molecule/dataset.json b/content/qchem/h2o-molecule/dataset.json index 9ad22bfd..211986c4 100644 --- a/content/qchem/h2o-molecule/dataset.json +++ b/content/qchem/h2o-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.5/H2O_STO-3G_0.5.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.54/H2O_STO-3G_0.54.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.58/H2O_STO-3G_0.58.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.62/H2O_STO-3G_0.62.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.66/H2O_STO-3G_0.66.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.7/H2O_STO-3G_0.7.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.74/H2O_STO-3G_0.74.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.78/H2O_STO-3G_0.78.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.82/H2O_STO-3G_0.82.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.86/H2O_STO-3G_0.86.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.9/H2O_STO-3G_0.9.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.94/H2O_STO-3G_0.94.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.958/H2O_STO-3G_0.958.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.958", + "bondlength": "0.958", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/0.98/H2O_STO-3G_0.98.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.02/H2O_STO-3G_1.02.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.06/H2O_STO-3G_1.06.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.1/H2O_STO-3G_1.1.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.14/H2O_STO-3G_1.14.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.18/H2O_STO-3G_1.18.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.22/H2O_STO-3G_1.22.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.26/H2O_STO-3G_1.26.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.3/H2O_STO-3G_1.3.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.34/H2O_STO-3G_1.34.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.38/H2O_STO-3G_1.38.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.42/H2O_STO-3G_1.42.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.46/H2O_STO-3G_1.46.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.5/H2O_STO-3G_1.5.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.54/H2O_STO-3G_1.54.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.58/H2O_STO-3G_1.58.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.62/H2O_STO-3G_1.62.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.66/H2O_STO-3G_1.66.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.7/H2O_STO-3G_1.7.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.74/H2O_STO-3G_1.74.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.78/H2O_STO-3G_1.78.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.82/H2O_STO-3G_1.82.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.86/H2O_STO-3G_1.86.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.9/H2O_STO-3G_1.9.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.94/H2O_STO-3G_1.94.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/1.98/H2O_STO-3G_1.98.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/2.02/H2O_STO-3G_2.02.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/2.06/H2O_STO-3G_2.06.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O/STO-3G/2.1/H2O_STO-3G_2.1.h5", "parameters": { + "molname": "H2O", "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HOH = 104.5\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HOH = 104.5\u00b0", - "bond_length": "0.958", + "bondangle": "\u2221 HOH = 104.5\u00b0", + "bondlength": "0.958", "number_of_spin_orbitals": "14" } + }, + "parameterTree": { + "next": { + "H2O": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.958", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h2o-molecule/meta.json b/content/qchem/h2o-molecule/meta.json index 4eea7d72..3391911c 100644 --- a/content/qchem/h2o-molecule/meta.json +++ b/content/qchem/h2o-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h2o2-molecule/citation.txt b/content/qchem/h2o2-molecule/citation.txt index 0244b9ba..7c9d0b1f 100644 --- a/content/qchem/h2o2-molecule/citation.txt +++ b/content/qchem/h2o2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h2o2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h2o2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h2o2-molecule/dataset.json b/content/qchem/h2o2-molecule/dataset.json index 4e5d6415..8c96e3f9 100644 --- a/content/qchem/h2o2-molecule/dataset.json +++ b/content/qchem/h2o2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H2O2/STO-3G/1.475/H2O2_STO-3G_1.475.h5", "parameters": { + "molname": "H2O2", "basis": "STO-3G", - "bond_angle": "\u2221 OOH = 94.8", - "bond_length": "1.475", + "bondlength": "1.475", + "bondangle": "\u2221 OOH = 94.8", "number_of_spin_orbitals": "24" }, "extra": { @@ -56,8 +57,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -94,9 +95,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 OOH = 94.8", - "bond_length": "1.475", + "bondangle": "\u2221 OOH = 94.8", + "bondlength": "1.475", "number_of_spin_orbitals": "24" } + }, + "parameterTree": { + "next": { + "H2O2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.475", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h2o2-molecule/meta.json b/content/qchem/h2o2-molecule/meta.json index b19244d3..2c24fd5d 100644 --- a/content/qchem/h2o2-molecule/meta.json +++ b/content/qchem/h2o2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h3-cation/citation.txt b/content/qchem/h3-cation/citation.txt index a8265803..ff4d1baa 100644 --- a/content/qchem/h3-cation/citation.txt +++ b/content/qchem/h3-cation/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h3-plus-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h3-plus-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h3-cation/dataset.json b/content/qchem/h3-cation/dataset.json index edf298b6..a5c90160 100644 --- a/content/qchem/h3-cation/dataset.json +++ b/content/qchem/h3-cation/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.54/H3+_6-31G_0.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.54/H3%2B_6-31G_0.54.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.54/H3+_STO-3G_0.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.54/H3%2B_STO-3G_0.54.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.58/H3+_6-31G_0.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.58/H3%2B_6-31G_0.58.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.58/H3+_STO-3G_0.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.58/H3%2B_STO-3G_0.58.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.5/H3+_6-31G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.5/H3%2B_6-31G_0.5.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.5/H3+_STO-3G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.5/H3%2B_STO-3G_0.5.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.62/H3+_6-31G_0.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.62/H3%2B_6-31G_0.62.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.62/H3+_STO-3G_0.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.62/H3%2B_STO-3G_0.62.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.66/H3+_6-31G_0.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.66/H3%2B_6-31G_0.66.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.66/H3+_STO-3G_0.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.66/H3%2B_STO-3G_0.66.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.74/H3+_6-31G_0.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.74/H3%2B_6-31G_0.74.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.74/H3+_STO-3G_0.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.74/H3%2B_STO-3G_0.74.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -152,11 +164,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.78/H3+_6-31G_0.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.78/H3%2B_6-31G_0.78.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -164,11 +177,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.78/H3+_STO-3G_0.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.78/H3%2B_STO-3G_0.78.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -176,11 +190,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.7/H3+_6-31G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.7/H3%2B_6-31G_0.7.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -188,11 +203,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.7/H3+_STO-3G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.7/H3%2B_STO-3G_0.7.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -200,11 +216,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.82/H3+_6-31G_0.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.82/H3%2B_6-31G_0.82.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -212,11 +229,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.82/H3+_STO-3G_0.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.82/H3%2B_STO-3G_0.82.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -224,11 +242,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.86/H3+_6-31G_0.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.86/H3%2B_6-31G_0.86.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -236,11 +255,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.86/H3+_STO-3G_0.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.86/H3%2B_STO-3G_0.86.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -248,11 +268,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.874/H3+_6-31G_0.874.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.874/H3%2B_6-31G_0.874.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.874", + "bondlength": "0.874", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -260,11 +281,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.874/H3+_STO-3G_0.874.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.874/H3%2B_STO-3G_0.874.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.874", + "bondlength": "0.874", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -272,11 +294,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.94/H3+_6-31G_0.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.94/H3%2B_6-31G_0.94.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -284,11 +307,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.94/H3+_STO-3G_0.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.94/H3%2B_STO-3G_0.94.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -296,11 +320,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.98/H3+_6-31G_0.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.98/H3%2B_6-31G_0.98.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -308,11 +333,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.98/H3+_STO-3G_0.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.98/H3%2B_STO-3G_0.98.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -320,11 +346,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/0.9/H3+_6-31G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/0.9/H3%2B_6-31G_0.9.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -332,11 +359,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/0.9/H3+_STO-3G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/0.9/H3%2B_STO-3G_0.9.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -344,11 +372,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.02/H3+_6-31G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.02/H3%2B_6-31G_1.02.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -356,11 +385,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.02/H3+_STO-3G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.02/H3%2B_STO-3G_1.02.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -368,11 +398,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.06/H3+_6-31G_1.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.06/H3%2B_6-31G_1.06.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -380,11 +411,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.06/H3+_STO-3G_1.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.06/H3%2B_STO-3G_1.06.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -392,11 +424,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.14/H3+_6-31G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.14/H3%2B_6-31G_1.14.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -404,11 +437,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.14/H3+_STO-3G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.14/H3%2B_STO-3G_1.14.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -416,11 +450,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.18/H3+_6-31G_1.18.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.18/H3%2B_6-31G_1.18.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -428,11 +463,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.18/H3+_STO-3G_1.18.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.18/H3%2B_STO-3G_1.18.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -440,11 +476,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.1/H3+_6-31G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.1/H3%2B_6-31G_1.1.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -452,11 +489,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.1/H3+_STO-3G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.1/H3%2B_STO-3G_1.1.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -464,11 +502,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.22/H3+_6-31G_1.22.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.22/H3%2B_6-31G_1.22.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -476,11 +515,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.22/H3+_STO-3G_1.22.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.22/H3%2B_STO-3G_1.22.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -488,11 +528,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.26/H3+_6-31G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.26/H3%2B_6-31G_1.26.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -500,11 +541,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.26/H3+_STO-3G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.26/H3%2B_STO-3G_1.26.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -512,11 +554,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.34/H3+_6-31G_1.34.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.34/H3%2B_6-31G_1.34.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -524,11 +567,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.34/H3+_STO-3G_1.34.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.34/H3%2B_STO-3G_1.34.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -536,11 +580,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.38/H3+_6-31G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.38/H3%2B_6-31G_1.38.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -548,11 +593,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.38/H3+_STO-3G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.38/H3%2B_STO-3G_1.38.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -560,11 +606,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.3/H3+_6-31G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.3/H3%2B_6-31G_1.3.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -572,11 +619,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.3/H3+_STO-3G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.3/H3%2B_STO-3G_1.3.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -584,11 +632,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.42/H3+_6-31G_1.42.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.42/H3%2B_6-31G_1.42.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -596,11 +645,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.42/H3+_STO-3G_1.42.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.42/H3%2B_STO-3G_1.42.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -608,11 +658,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.46/H3+_6-31G_1.46.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.46/H3%2B_6-31G_1.46.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -620,11 +671,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.46/H3+_STO-3G_1.46.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.46/H3%2B_STO-3G_1.46.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -632,11 +684,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.54/H3+_6-31G_1.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.54/H3%2B_6-31G_1.54.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -644,11 +697,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.54/H3+_STO-3G_1.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.54/H3%2B_STO-3G_1.54.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -656,11 +710,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.58/H3+_6-31G_1.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.58/H3%2B_6-31G_1.58.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -668,11 +723,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.58/H3+_STO-3G_1.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.58/H3%2B_STO-3G_1.58.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -680,11 +736,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.5/H3+_6-31G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.5/H3%2B_6-31G_1.5.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -692,11 +749,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.5/H3+_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.5/H3%2B_STO-3G_1.5.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -704,11 +762,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.62/H3+_6-31G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.62/H3%2B_6-31G_1.62.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -716,11 +775,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.62/H3+_STO-3G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.62/H3%2B_STO-3G_1.62.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -728,11 +788,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.66/H3+_6-31G_1.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.66/H3%2B_6-31G_1.66.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -740,11 +801,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.66/H3+_STO-3G_1.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.66/H3%2B_STO-3G_1.66.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -752,11 +814,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.74/H3+_6-31G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.74/H3%2B_6-31G_1.74.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -764,11 +827,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.74/H3+_STO-3G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.74/H3%2B_STO-3G_1.74.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -776,11 +840,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.78/H3+_6-31G_1.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.78/H3%2B_6-31G_1.78.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -788,11 +853,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.78/H3+_STO-3G_1.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.78/H3%2B_STO-3G_1.78.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -800,11 +866,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.7/H3+_6-31G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.7/H3%2B_6-31G_1.7.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -812,11 +879,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.7/H3+_STO-3G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.7/H3%2B_STO-3G_1.7.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -824,11 +892,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.82/H3+_6-31G_1.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.82/H3%2B_6-31G_1.82.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -836,11 +905,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.82/H3+_STO-3G_1.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.82/H3%2B_STO-3G_1.82.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -848,11 +918,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.86/H3+_6-31G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.86/H3%2B_6-31G_1.86.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -860,11 +931,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.86/H3+_STO-3G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.86/H3%2B_STO-3G_1.86.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -872,11 +944,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.94/H3+_6-31G_1.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.94/H3%2B_6-31G_1.94.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -884,11 +957,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.94/H3+_STO-3G_1.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.94/H3%2B_STO-3G_1.94.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -896,11 +970,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.98/H3+_6-31G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.98/H3%2B_6-31G_1.98.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -908,11 +983,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.98/H3+_STO-3G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.98/H3%2B_STO-3G_1.98.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -920,11 +996,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/1.9/H3+_6-31G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/1.9/H3%2B_6-31G_1.9.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -932,11 +1009,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/1.9/H3+_STO-3G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/1.9/H3%2B_STO-3G_1.9.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -944,11 +1022,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/2.02/H3+_6-31G_2.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/2.02/H3%2B_6-31G_2.02.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -956,11 +1035,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/2.02/H3+_STO-3G_2.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/2.02/H3%2B_STO-3G_2.02.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -968,11 +1048,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/2.06/H3+_6-31G_2.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/2.06/H3%2B_6-31G_2.06.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -980,11 +1061,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/2.06/H3+_STO-3G_2.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/2.06/H3%2B_STO-3G_2.06.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -992,11 +1074,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/6-31G/2.1/H3+_6-31G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/6-31G/2.1/H3%2B_6-31G_2.1.h5", "parameters": { + "molname": "H3+", "basis": "6-31G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -1004,11 +1087,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3+/STO-3G/2.1/H3+_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H3%2B/STO-3G/2.1/H3%2B_STO-3G_2.1.h5", "parameters": { + "molname": "H3+", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "\u2221 HHH = 60\u00b0", "number_of_spin_orbitals": "6" }, "extra": { @@ -1052,8 +1136,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -1090,9 +1174,26 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 60\u00b0", - "bond_length": "0.874", + "bondangle": "\u2221 HHH = 60\u00b0", + "bondlength": "0.874", "number_of_spin_orbitals": "6" } + }, + "parameterTree": { + "next": { + "H3+": { + "default": "STO-3G", + "next": { + "6-31G": { + "default": "0.874", + "next": {} + }, + "STO-3G": { + "default": "0.874", + "next": {} + } + } + } + } } -} +} \ No newline at end of file diff --git a/content/qchem/h3-cation/meta.json b/content/qchem/h3-cation/meta.json index 34e44678..4dd5f767 100644 --- a/content/qchem/h3-cation/meta.json +++ b/content/qchem/h3-cation/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h4-molecule/citation.txt b/content/qchem/h4-molecule/citation.txt index f1b457da..418ec21a 100644 --- a/content/qchem/h4-molecule/citation.txt +++ b/content/qchem/h4-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h4-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h4-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h4-molecule/dataset.json b/content/qchem/h4-molecule/dataset.json index c47c9df3..1c3645b7 100644 --- a/content/qchem/h4-molecule/dataset.json +++ b/content/qchem/h4-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.52/H4_STO-3G_0.52.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.52", + "bondlength": "0.52", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.54/H4_STO-3G_0.54.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.56/H4_STO-3G_0.56.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.56", + "bondlength": "0.56", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.5/H4_STO-3G_0.5.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.58/H4_STO-3G_0.58.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.62/H4_STO-3G_0.62.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.64/H4_STO-3G_0.64.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.64", + "bondlength": "0.64", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.66/H4_STO-3G_0.66.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.6/H4_STO-3G_0.6.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.6", + "bondlength": "0.6", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.68/H4_STO-3G_0.68.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.68", + "bondlength": "0.68", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.72/H4_STO-3G_0.72.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.72", + "bondlength": "0.72", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.74/H4_STO-3G_0.74.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.76/H4_STO-3G_0.76.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.76", + "bondlength": "0.76", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.7/H4_STO-3G_0.7.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.78/H4_STO-3G_0.78.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.82/H4_STO-3G_0.82.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.84/H4_STO-3G_0.84.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.84", + "bondlength": "0.84", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.86/H4_STO-3G_0.86.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.8/H4_STO-3G_0.8.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.88/H4_STO-3G_0.88.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.88", + "bondlength": "0.88", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.92/H4_STO-3G_0.92.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.92", + "bondlength": "0.92", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.94/H4_STO-3G_0.94.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.96/H4_STO-3G_0.96.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.96", + "bondlength": "0.96", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.9/H4_STO-3G_0.9.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/0.98/H4_STO-3G_0.98.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.02/H4_STO-3G_1.02.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.04/H4_STO-3G_1.04.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.04", + "bondlength": "1.04", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.06/H4_STO-3G_1.06.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.0/H4_STO-3G_1.0.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.08/H4_STO-3G_1.08.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.08", + "bondlength": "1.08", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.12/H4_STO-3G_1.12.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.12", + "bondlength": "1.12", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.14/H4_STO-3G_1.14.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.16/H4_STO-3G_1.16.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.16", + "bondlength": "1.16", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.1/H4_STO-3G_1.1.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.18/H4_STO-3G_1.18.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.22/H4_STO-3G_1.22.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.24/H4_STO-3G_1.24.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.24", + "bondlength": "1.24", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.26/H4_STO-3G_1.26.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.2/H4_STO-3G_1.2.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.2", + "bondlength": "1.2", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.28/H4_STO-3G_1.28.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.28", + "bondlength": "1.28", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H4/STO-3G/1.3/H4_STO-3G_1.3.h5", "parameters": { + "molname": "H4", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "8" }, "extra": { @@ -536,8 +577,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -574,9 +615,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.88", + "bondangle": "\u2221 HHH = 180\u00b0", + "bondlength": "0.88", "number_of_spin_orbitals": "8" } + }, + "parameterTree": { + "next": { + "H4": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.88", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h4-molecule/meta.json b/content/qchem/h4-molecule/meta.json index efd69f1f..440b3692 100644 --- a/content/qchem/h4-molecule/meta.json +++ b/content/qchem/h4-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h5-molecule/citation.txt b/content/qchem/h5-molecule/citation.txt index d166bd2c..6afd1926 100644 --- a/content/qchem/h5-molecule/citation.txt +++ b/content/qchem/h5-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h5-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h5-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h5-molecule/dataset.json b/content/qchem/h5-molecule/dataset.json index 3b7ccfd1..f0afb0fb 100644 --- a/content/qchem/h5-molecule/dataset.json +++ b/content/qchem/h5-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/0.5/H5_STO-3G_0.5.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/0.6/H5_STO-3G_0.6.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.6", + "bondlength": "0.6", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/0.7/H5_STO-3G_0.7.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/0.8/H5_STO-3G_0.8.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/0.9/H5_STO-3G_0.9.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.0/H5_STO-3G_1.0.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.1/H5_STO-3G_1.1.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.2/H5_STO-3G_1.2.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.2", + "bondlength": "1.2", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.3/H5_STO-3G_1.3.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.4/H5_STO-3G_1.4.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.4", + "bondlength": "1.4", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H5/STO-3G/1.5/H5_STO-3G_1.5.h5", "parameters": { + "molname": "H5", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "10" }, "extra": { @@ -176,8 +187,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -214,9 +225,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1", + "bondangle": "\u2221 HHH = 180\u00b0", + "bondlength": "1", "number_of_spin_orbitals": "10" } + }, + "parameterTree": { + "next": { + "H5": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.0", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h5-molecule/meta.json b/content/qchem/h5-molecule/meta.json index c4d007fd..d1d971fc 100644 --- a/content/qchem/h5-molecule/meta.json +++ b/content/qchem/h5-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h6-molecule/citation.txt b/content/qchem/h6-molecule/citation.txt index 9239eb2f..13765cc3 100644 --- a/content/qchem/h6-molecule/citation.txt +++ b/content/qchem/h6-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h6-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h6-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h6-molecule/dataset.json b/content/qchem/h6-molecule/dataset.json index f5759a6f..ce3a8455 100644 --- a/content/qchem/h6-molecule/dataset.json +++ b/content/qchem/h6-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.5/H6_STO-3G_0.5.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.52/H6_STO-3G_0.52.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.52", + "bondlength": "0.52", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.54/H6_STO-3G_0.54.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.56/H6_STO-3G_0.56.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.56", + "bondlength": "0.56", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.58/H6_STO-3G_0.58.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.6/H6_STO-3G_0.6.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.6", + "bondlength": "0.6", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.62/H6_STO-3G_0.62.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.64/H6_STO-3G_0.64.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.64", + "bondlength": "0.64", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.66/H6_STO-3G_0.66.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.68/H6_STO-3G_0.68.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.68", + "bondlength": "0.68", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.7/H6_STO-3G_0.7.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.72/H6_STO-3G_0.72.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.72", + "bondlength": "0.72", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.74/H6_STO-3G_0.74.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.76/H6_STO-3G_0.76.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.76", + "bondlength": "0.76", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.78/H6_STO-3G_0.78.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.8/H6_STO-3G_0.8.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.82/H6_STO-3G_0.82.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.84/H6_STO-3G_0.84.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.84", + "bondlength": "0.84", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.86/H6_STO-3G_0.86.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.88/H6_STO-3G_0.88.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.88", + "bondlength": "0.88", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.9/H6_STO-3G_0.9.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.92/H6_STO-3G_0.92.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.92", + "bondlength": "0.92", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.94/H6_STO-3G_0.94.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.96/H6_STO-3G_0.96.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.96", + "bondlength": "0.96", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/0.98/H6_STO-3G_0.98.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.0/H6_STO-3G_1.0.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.02/H6_STO-3G_1.02.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.04/H6_STO-3G_1.04.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.04", + "bondlength": "1.04", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.06/H6_STO-3G_1.06.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.08/H6_STO-3G_1.08.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.08", + "bondlength": "1.08", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.1/H6_STO-3G_1.1.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.12/H6_STO-3G_1.12.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.12", + "bondlength": "1.12", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.14/H6_STO-3G_1.14.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.16/H6_STO-3G_1.16.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.16", + "bondlength": "1.16", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.18/H6_STO-3G_1.18.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.2/H6_STO-3G_1.2.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.2", + "bondlength": "1.2", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.22/H6_STO-3G_1.22.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.24/H6_STO-3G_1.24.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.24", + "bondlength": "1.24", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.26/H6_STO-3G_1.26.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.28/H6_STO-3G_1.28.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.28", + "bondlength": "1.28", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H6/STO-3G/1.3/H6_STO-3G_1.3.h5", "parameters": { + "molname": "H6", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "12" }, "extra": { @@ -536,8 +577,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -574,9 +615,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.92", + "bondangle": "\u2221 HHH = 180\u00b0", + "bondlength": "0.92", "number_of_spin_orbitals": "12" } + }, + "parameterTree": { + "next": { + "H6": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.92", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h6-molecule/meta.json b/content/qchem/h6-molecule/meta.json index 1e5e023f..6aa01e65 100644 --- a/content/qchem/h6-molecule/meta.json +++ b/content/qchem/h6-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h7-molecule/citation.txt b/content/qchem/h7-molecule/citation.txt index 76df4ea7..a3cb224a 100644 --- a/content/qchem/h7-molecule/citation.txt +++ b/content/qchem/h7-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h7-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h7-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h7-molecule/dataset.json b/content/qchem/h7-molecule/dataset.json index 640df75c..6077fa12 100644 --- a/content/qchem/h7-molecule/dataset.json +++ b/content/qchem/h7-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/0.5/H7_STO-3G_0.5.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/0.6/H7_STO-3G_0.6.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.6", + "bondlength": "0.6", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/0.7/H7_STO-3G_0.7.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/0.8/H7_STO-3G_0.8.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/0.9/H7_STO-3G_0.9.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.0/H7_STO-3G_1.0.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.1/H7_STO-3G_1.1.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.2/H7_STO-3G_1.2.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.2", + "bondlength": "1.2", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.3/H7_STO-3G_1.3.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.4/H7_STO-3G_1.4.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.4", + "bondlength": "1.4", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H7/STO-3G/1.5/H7_STO-3G_1.5.h5", "parameters": { + "molname": "H7", "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "\u2221 HHH = 180\u00b0", "number_of_spin_orbitals": "14" }, "extra": { @@ -176,8 +187,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -214,9 +225,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HHH = 180\u00b0", - "bond_length": "1", + "bondangle": "\u2221 HHH = 180\u00b0", + "bondlength": "1", "number_of_spin_orbitals": "14" } + }, + "parameterTree": { + "next": { + "H7": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.0", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h7-molecule/meta.json b/content/qchem/h7-molecule/meta.json index 2e19264e..8132bd97 100644 --- a/content/qchem/h7-molecule/meta.json +++ b/content/qchem/h7-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/h8-molecule/citation.txt b/content/qchem/h8-molecule/citation.txt index b7e3ed68..8e77f24d 100644 --- a/content/qchem/h8-molecule/citation.txt +++ b/content/qchem/h8-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/h8-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/h8-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/h8-molecule/dataset.json b/content/qchem/h8-molecule/dataset.json index d2a80e13..ae767680 100644 --- a/content/qchem/h8-molecule/dataset.json +++ b/content/qchem/h8-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.51/H8_STO-3G_0.51.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.51", + "bondlength": "0.51", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.5/H8_STO-3G_0.5.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.52/H8_STO-3G_0.52.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.52", + "bondlength": "0.52", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.53/H8_STO-3G_0.53.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.53", + "bondlength": "0.53", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.54/H8_STO-3G_0.54.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.55/H8_STO-3G_0.55.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.55", + "bondlength": "0.55", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.56/H8_STO-3G_0.56.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.56", + "bondlength": "0.56", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.57/H8_STO-3G_0.57.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.57", + "bondlength": "0.57", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.58/H8_STO-3G_0.58.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.59/H8_STO-3G_0.59.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.59", + "bondlength": "0.59", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.61/H8_STO-3G_0.61.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.61", + "bondlength": "0.61", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.6/H8_STO-3G_0.6.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.6", + "bondlength": "0.6", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.62/H8_STO-3G_0.62.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.63/H8_STO-3G_0.63.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.63", + "bondlength": "0.63", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.64/H8_STO-3G_0.64.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.64", + "bondlength": "0.64", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.65/H8_STO-3G_0.65.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.65", + "bondlength": "0.65", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.66/H8_STO-3G_0.66.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.67/H8_STO-3G_0.67.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.67", + "bondlength": "0.67", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.68/H8_STO-3G_0.68.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.68", + "bondlength": "0.68", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.69/H8_STO-3G_0.69.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.69", + "bondlength": "0.69", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.71/H8_STO-3G_0.71.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.71", + "bondlength": "0.71", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.7/H8_STO-3G_0.7.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.72/H8_STO-3G_0.72.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.72", + "bondlength": "0.72", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.73/H8_STO-3G_0.73.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.73", + "bondlength": "0.73", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.74/H8_STO-3G_0.74.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.75/H8_STO-3G_0.75.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.75", + "bondlength": "0.75", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.76/H8_STO-3G_0.76.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.76", + "bondlength": "0.76", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.77/H8_STO-3G_0.77.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.77", + "bondlength": "0.77", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.78/H8_STO-3G_0.78.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.79/H8_STO-3G_0.79.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.79", + "bondlength": "0.79", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.81/H8_STO-3G_0.81.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.81", + "bondlength": "0.81", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.8/H8_STO-3G_0.8.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.82/H8_STO-3G_0.82.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.83/H8_STO-3G_0.83.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.83", + "bondlength": "0.83", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.84/H8_STO-3G_0.84.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.84", + "bondlength": "0.84", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.85/H8_STO-3G_0.85.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.85", + "bondlength": "0.85", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.86/H8_STO-3G_0.86.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.87/H8_STO-3G_0.87.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.87", + "bondlength": "0.87", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.88/H8_STO-3G_0.88.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.88", + "bondlength": "0.88", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.89/H8_STO-3G_0.89.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.89", + "bondlength": "0.89", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/0.9/H8_STO-3G_0.9.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/H8/STO-3G/1.0/H8_STO-3G_1.0.h5", "parameters": { + "molname": "H8", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.0", + "bondlength": "1.0", + "bondangle": "N\\A", "number_of_spin_orbitals": "16" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondangle": "N\\A", + "bondlength": "0.5", "number_of_spin_orbitals": "16" } + }, + "parameterTree": { + "next": { + "H8": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.5", + "next": {} + } + } + } + } } } diff --git a/content/qchem/h8-molecule/meta.json b/content/qchem/h8-molecule/meta.json index 217dcd61..69e377eb 100644 --- a/content/qchem/h8-molecule/meta.json +++ b/content/qchem/h8-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/hcn-molecule/citation.txt b/content/qchem/hcn-molecule/citation.txt index 1888ac14..95850e9e 100644 --- a/content/qchem/hcn-molecule/citation.txt +++ b/content/qchem/hcn-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/hcn-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/hcn-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/hcn-molecule/dataset.json b/content/qchem/hcn-molecule/dataset.json index 2c1c0866..601275c7 100644 --- a/content/qchem/hcn-molecule/dataset.json +++ b/content/qchem/hcn-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/0.0/HCN_STO-3G_0.0.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "0.0", + "bondlength": "0.0", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/0.314/HCN_STO-3G_0.314.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "0.314", + "bondlength": "0.314", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/0.628/HCN_STO-3G_0.628.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "0.628", + "bondlength": "0.628", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/0.942/HCN_STO-3G_0.942.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "0.942", + "bondlength": "0.942", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.156/HCN_STO-3G_1.156.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "1.156", + "bondlength": "1.156", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.257/HCN_STO-3G_1.257.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "1.257", + "bondlength": "1.257", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.571/HCN_STO-3G_1.571.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "1.571", + "bondlength": "1.571", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.885/HCN_STO-3G_1.885.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "1.885", + "bondlength": "1.885", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/2.199/HCN_STO-3G_2.199.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "2.199", + "bondlength": "2.199", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/2.513/HCN_STO-3G_2.513.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "2.513", + "bondlength": "2.513", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/2.827/HCN_STO-3G_2.827.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "2.827", + "bondlength": "2.827", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/3.142/HCN_STO-3G_3.142.h5", "parameters": { + "molname": "HCN", "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "3.142", + "bondlength": "3.142", + "bondangle": "1.156", "number_of_spin_orbitals": "22" }, "extra": { @@ -210,9 +222,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "1.156", - "bond_length": "3.142", + "bondangle": "1.156", + "bondlength": "3.142", "number_of_spin_orbitals": "22" } + }, + "parameterTree": { + "next": { + "HCN": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.156", + "next": {} + } + } + } + } } } diff --git a/content/qchem/hcn-molecule/meta.json b/content/qchem/hcn-molecule/meta.json index 7844b032..2284f256 100644 --- a/content/qchem/hcn-molecule/meta.json +++ b/content/qchem/hcn-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/hcoh-molecule/citation.txt b/content/qchem/hcoh-molecule/citation.txt index e5fed6bd..a52c0b23 100644 --- a/content/qchem/hcoh-molecule/citation.txt +++ b/content/qchem/hcoh-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/hcoh-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/hcoh-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/hcoh-molecule/dataset.json b/content/qchem/hcoh-molecule/dataset.json index 29cf7ac8..fe8c899c 100644 --- a/content/qchem/hcoh-molecule/dataset.json +++ b/content/qchem/hcoh-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCOH/STO-3G/0.917/HCOH_STO-3G_0.917.h5", "parameters": { + "molname": "HCOH", "basis": "STO-3G", - "bond_angle": "\u2221 OCH = 102.3\u00b0", - "bond_length": "0.917", + "bondlength": "0.917", + "bondangle": "\u2221 OCH = 102.3\u00b0", "number_of_spin_orbitals": "24" }, "extra": { @@ -56,8 +57,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -94,9 +95,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 OCH = 102.3\u00b0", - "bond_length": "0.917", + "bondangle": "\u2221 OCH = 102.3\u00b0", + "bondlength": "0.917", "number_of_spin_orbitals": "24" } + }, + "parameterTree": { + "next": { + "HCOH": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.917", + "next": {} + } + } + } + } } } diff --git a/content/qchem/hcoh-molecule/meta.json b/content/qchem/hcoh-molecule/meta.json index 2ff01111..87878678 100644 --- a/content/qchem/hcoh-molecule/meta.json +++ b/content/qchem/hcoh-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/he2-molecule/citation.txt b/content/qchem/he2-molecule/citation.txt index f1d87dae..68ea84a5 100644 --- a/content/qchem/he2-molecule/citation.txt +++ b/content/qchem/he2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/he2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/he2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/he2-molecule/dataset.json b/content/qchem/he2-molecule/dataset.json index 25696471..d20cfcdf 100644 --- a/content/qchem/he2-molecule/dataset.json +++ b/content/qchem/he2-molecule/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/0.5/HE2_6-31G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/0.5/He2_6-31G_0.5.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/0.65/HE2_6-31G_0.65.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/0.65/He2_6-31G_0.65.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "0.65", + "bondlength": "0.65", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/0.8/HE2_6-31G_0.8.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/0.8/He2_6-31G_0.8.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/0.95/HE2_6-31G_0.95.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/0.95/He2_6-31G_0.95.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "0.95", + "bondlength": "0.95", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.1/HE2_6-31G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.1/He2_6-31G_1.1.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.25/HE2_6-31G_1.25.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.25/He2_6-31G_1.25.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.25", + "bondlength": "1.25", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.4/HE2_6-31G_1.4.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.4/He2_6-31G_1.4.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.4", + "bondlength": "1.4", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.55/HE2_6-31G_1.55.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.55/He2_6-31G_1.55.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.55", + "bondlength": "1.55", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.7/HE2_6-31G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.7/He2_6-31G_1.7.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/1.85/HE2_6-31G_1.85.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/1.85/He2_6-31G_1.85.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "1.85", + "bondlength": "1.85", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.0/HE2_6-31G_2.0.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.0/He2_6-31G_2.0.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.0", + "bondlength": "2.0", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.15/HE2_6-31G_2.15.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.15/He2_6-31G_2.15.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.15", + "bondlength": "2.15", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -152,11 +164,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.3/HE2_6-31G_2.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.3/He2_6-31G_2.3.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -164,11 +177,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.45/HE2_6-31G_2.45.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.45/He2_6-31G_2.45.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.45", + "bondlength": "2.45", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -176,11 +190,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.6/HE2_6-31G_2.6.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.6/He2_6-31G_2.6.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.6", + "bondlength": "2.6", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -188,11 +203,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.75/HE2_6-31G_2.75.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.75/He2_6-31G_2.75.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.75", + "bondlength": "2.75", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -200,11 +216,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/2.9/HE2_6-31G_2.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/2.9/He2_6-31G_2.9.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "2.9", + "bondlength": "2.9", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -212,11 +229,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.05/HE2_6-31G_3.05.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.05/He2_6-31G_3.05.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.05", + "bondlength": "3.05", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -224,11 +242,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.2/HE2_6-31G_3.2.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.2/He2_6-31G_3.2.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.2", + "bondlength": "3.2", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -236,11 +255,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.35/HE2_6-31G_3.35.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.35/He2_6-31G_3.35.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.35", + "bondlength": "3.35", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -248,11 +268,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.5/HE2_6-31G_3.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.5/He2_6-31G_3.5.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.5", + "bondlength": "3.5", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -260,11 +281,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.65/HE2_6-31G_3.65.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.65/He2_6-31G_3.65.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.65", + "bondlength": "3.65", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -272,11 +294,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.8/HE2_6-31G_3.8.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.8/He2_6-31G_3.8.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.8", + "bondlength": "3.8", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -284,11 +307,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/3.95/HE2_6-31G_3.95.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/3.95/He2_6-31G_3.95.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "3.95", + "bondlength": "3.95", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -296,11 +320,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.1/HE2_6-31G_4.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.1/He2_6-31G_4.1.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.1", + "bondlength": "4.1", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -308,11 +333,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.25/HE2_6-31G_4.25.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.25/He2_6-31G_4.25.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.25", + "bondlength": "4.25", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -320,11 +346,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.4/HE2_6-31G_4.4.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.4/He2_6-31G_4.4.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.4", + "bondlength": "4.4", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -332,11 +359,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.55/HE2_6-31G_4.55.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.55/He2_6-31G_4.55.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.55", + "bondlength": "4.55", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -344,11 +372,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.7/HE2_6-31G_4.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.7/He2_6-31G_4.7.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.7", + "bondlength": "4.7", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -356,11 +385,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/4.85/HE2_6-31G_4.85.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/4.85/He2_6-31G_4.85.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "4.85", + "bondlength": "4.85", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -368,11 +398,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.0/HE2_6-31G_5.0.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.0/He2_6-31G_5.0.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.0", + "bondlength": "5.0", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -380,11 +411,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.15/HE2_6-31G_5.15.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.15/He2_6-31G_5.15.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.15", + "bondlength": "5.15", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -392,11 +424,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.2/HE2_6-31G_5.2.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.2/He2_6-31G_5.2.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.2", + "bondlength": "5.2", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -404,11 +437,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.3/HE2_6-31G_5.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.3/He2_6-31G_5.3.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.3", + "bondlength": "5.3", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -416,11 +450,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.45/HE2_6-31G_5.45.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.45/He2_6-31G_5.45.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.45", + "bondlength": "5.45", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -428,11 +463,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.6/HE2_6-31G_5.6.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.6/He2_6-31G_5.6.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.6", + "bondlength": "5.6", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -440,11 +476,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.75/HE2_6-31G_5.75.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.75/He2_6-31G_5.75.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.75", + "bondlength": "5.75", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -452,11 +489,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/5.9/HE2_6-31G_5.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/5.9/He2_6-31G_5.9.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.9", + "bondlength": "5.9", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -464,11 +502,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/6.05/HE2_6-31G_6.05.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/6.05/He2_6-31G_6.05.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "6.05", + "bondlength": "6.05", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -476,11 +515,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/6.2/HE2_6-31G_6.2.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/6.2/He2_6-31G_6.2.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "6.2", + "bondlength": "6.2", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -488,11 +528,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/6.35/HE2_6-31G_6.35.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/6.35/He2_6-31G_6.35.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "6.35", + "bondlength": "6.35", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -500,11 +541,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HE2/6-31G/6.5/HE2_6-31G_6.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/He2/6-31G/6.5/He2_6-31G_6.5.h5", "parameters": { + "molname": "He2", "basis": "6-31G", - "bond_angle": "180", - "bond_length": "6.5", + "bondlength": "6.5", + "bondangle": "180", "number_of_spin_orbitals": "8" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "6-31G", - "bond_angle": "180", - "bond_length": "5.2", + "bondangle": "180", + "bondlength": "5.2", "number_of_spin_orbitals": "8" } + }, + "parameterTree": { + "next": { + "He2": { + "default": "6-31G", + "next": { + "6-31G": { + "default": "5.2", + "next": {} + } + } + } + } } -} +} \ No newline at end of file diff --git a/content/qchem/he2-molecule/meta.json b/content/qchem/he2-molecule/meta.json index c65f2c42..32221898 100644 --- a/content/qchem/he2-molecule/meta.json +++ b/content/qchem/he2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/heh-cation/citation.txt b/content/qchem/heh-cation/citation.txt index 817818fa..66628cb8 100644 --- a/content/qchem/heh-cation/citation.txt +++ b/content/qchem/heh-cation/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/heh-plus-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/heh-plus-molecule}},  year = {2023}} } \ No newline at end of file diff --git a/content/qchem/heh-cation/dataset.json b/content/qchem/heh-cation/dataset.json index 4435af5b..e8b78b65 100644 --- a/content/qchem/heh-cation/dataset.json +++ b/content/qchem/heh-cation/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.54/HEH+_6-31G_0.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.54/HeH%2B_6-31G_0.54.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.54/HEH+_STO-3G_0.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.54/HeH%2B_STO-3G_0.54.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.58/HEH+_6-31G_0.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.58/HeH%2B_6-31G_0.58.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.58/HEH+_STO-3G_0.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.58/HeH%2B_STO-3G_0.58.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.5/HEH+_6-31G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.5/HeH%2B_6-31G_0.5.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/0.5/HEH+_CC-PVDZ_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/0.5/HeH%2B_CC-PVDZ_0.5.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.5/HEH+_STO-3G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.5/HeH%2B_STO-3G_0.5.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.62/HEH+_6-31G_0.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.62/HeH%2B_6-31G_0.62.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.62/HEH+_STO-3G_0.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.62/HeH%2B_STO-3G_0.62.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.66/HEH+_6-31G_0.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.66/HeH%2B_6-31G_0.66.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.66/HEH+_STO-3G_0.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.66/HeH%2B_STO-3G_0.66.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.74/HEH+_6-31G_0.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.74/HeH%2B_6-31G_0.74.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -152,11 +164,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.74/HEH+_STO-3G_0.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.74/HeH%2B_STO-3G_0.74.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -164,11 +177,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.775/HEH+_6-31G_0.775.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.775/HeH%2B_6-31G_0.775.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.775", + "bondlength": "0.775", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -176,11 +190,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/0.775/HEH+_CC-PVDZ_0.775.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/0.775/HeH%2B_CC-PVDZ_0.775.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.775", + "bondlength": "0.775", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -188,11 +203,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.775/HEH+_STO-3G_0.775.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.775/HeH%2B_STO-3G_0.775.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.775", + "bondlength": "0.775", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -200,11 +216,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.78/HEH+_6-31G_0.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.78/HeH%2B_6-31G_0.78.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -212,11 +229,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.78/HEH+_STO-3G_0.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.78/HeH%2B_STO-3G_0.78.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -224,11 +242,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.7/HEH+_6-31G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.7/HeH%2B_6-31G_0.7.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -236,11 +255,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/0.7/HEH+_CC-PVDZ_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/0.7/HeH%2B_CC-PVDZ_0.7.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -248,11 +268,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.7/HEH+_STO-3G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.7/HeH%2B_STO-3G_0.7.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -260,11 +281,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.82/HEH+_6-31G_0.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.82/HeH%2B_6-31G_0.82.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -272,11 +294,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.82/HEH+_STO-3G_0.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.82/HeH%2B_STO-3G_0.82.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -284,11 +307,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.86/HEH+_6-31G_0.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.86/HeH%2B_6-31G_0.86.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -296,11 +320,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.86/HEH+_STO-3G_0.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.86/HeH%2B_STO-3G_0.86.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -308,11 +333,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.94/HEH+_6-31G_0.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.94/HeH%2B_6-31G_0.94.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -320,11 +346,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.94/HEH+_STO-3G_0.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.94/HeH%2B_STO-3G_0.94.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -332,11 +359,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.98/HEH+_6-31G_0.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.98/HeH%2B_6-31G_0.98.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -344,11 +372,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.98/HEH+_STO-3G_0.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.98/HeH%2B_STO-3G_0.98.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -356,11 +385,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/0.9/HEH+_6-31G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/0.9/HeH%2B_6-31G_0.9.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -368,11 +398,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/0.9/HEH+_CC-PVDZ_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/0.9/HeH%2B_CC-PVDZ_0.9.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -380,11 +411,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/0.9/HEH+_STO-3G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/0.9/HeH%2B_STO-3G_0.9.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -392,11 +424,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.02/HEH+_6-31G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.02/HeH%2B_6-31G_1.02.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -404,11 +437,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.02/HEH+_STO-3G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.02/HeH%2B_STO-3G_1.02.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -416,11 +450,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.06/HEH+_6-31G_1.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.06/HeH%2B_6-31G_1.06.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -428,11 +463,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.06/HEH+_STO-3G_1.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.06/HeH%2B_STO-3G_1.06.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -440,11 +476,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.14/HEH+_6-31G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.14/HeH%2B_6-31G_1.14.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -452,11 +489,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.14/HEH+_STO-3G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.14/HeH%2B_STO-3G_1.14.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -464,11 +502,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.18/HEH+_6-31G_1.18.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.18/HeH%2B_6-31G_1.18.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -476,11 +515,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.18/HEH+_STO-3G_1.18.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.18/HeH%2B_STO-3G_1.18.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -488,11 +528,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.1/HEH+_6-31G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.1/HeH%2B_6-31G_1.1.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -500,11 +541,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/1.1/HEH+_CC-PVDZ_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/1.1/HeH%2B_CC-PVDZ_1.1.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -512,11 +554,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.1/HEH+_STO-3G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.1/HeH%2B_STO-3G_1.1.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -524,11 +567,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.22/HEH+_6-31G_1.22.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.22/HeH%2B_6-31G_1.22.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -536,11 +580,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.22/HEH+_STO-3G_1.22.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.22/HeH%2B_STO-3G_1.22.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -548,11 +593,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.26/HEH+_6-31G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.26/HeH%2B_6-31G_1.26.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -560,11 +606,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.26/HEH+_STO-3G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.26/HeH%2B_STO-3G_1.26.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -572,11 +619,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.34/HEH+_6-31G_1.34.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.34/HeH%2B_6-31G_1.34.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -584,11 +632,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.34/HEH+_STO-3G_1.34.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.34/HeH%2B_STO-3G_1.34.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -596,11 +645,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.38/HEH+_6-31G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.38/HeH%2B_6-31G_1.38.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -608,11 +658,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.38/HEH+_STO-3G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.38/HeH%2B_STO-3G_1.38.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -620,11 +671,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.3/HEH+_6-31G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.3/HeH%2B_6-31G_1.3.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -632,11 +684,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/1.3/HEH+_CC-PVDZ_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/1.3/HeH%2B_CC-PVDZ_1.3.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -644,11 +697,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.3/HEH+_STO-3G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.3/HeH%2B_STO-3G_1.3.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -656,11 +710,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.42/HEH+_6-31G_1.42.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.42/HeH%2B_6-31G_1.42.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -668,11 +723,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.42/HEH+_STO-3G_1.42.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.42/HeH%2B_STO-3G_1.42.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -680,11 +736,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.46/HEH+_6-31G_1.46.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.46/HeH%2B_6-31G_1.46.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -692,11 +749,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.46/HEH+_STO-3G_1.46.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.46/HeH%2B_STO-3G_1.46.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -704,11 +762,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.54/HEH+_6-31G_1.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.54/HeH%2B_6-31G_1.54.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -716,11 +775,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.54/HEH+_STO-3G_1.54.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.54/HeH%2B_STO-3G_1.54.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -728,11 +788,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.58/HEH+_6-31G_1.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.58/HeH%2B_6-31G_1.58.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -740,11 +801,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.58/HEH+_STO-3G_1.58.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.58/HeH%2B_STO-3G_1.58.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -752,11 +814,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.5/HEH+_6-31G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.5/HeH%2B_6-31G_1.5.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -764,11 +827,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/1.5/HEH+_CC-PVDZ_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/1.5/HeH%2B_CC-PVDZ_1.5.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -776,11 +840,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.5/HEH+_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.5/HeH%2B_STO-3G_1.5.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -788,11 +853,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.62/HEH+_6-31G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.62/HeH%2B_6-31G_1.62.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -800,11 +866,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.62/HEH+_STO-3G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.62/HeH%2B_STO-3G_1.62.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -812,11 +879,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.66/HEH+_6-31G_1.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.66/HeH%2B_6-31G_1.66.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -824,11 +892,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.66/HEH+_STO-3G_1.66.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.66/HeH%2B_STO-3G_1.66.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -836,11 +905,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.74/HEH+_6-31G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.74/HeH%2B_6-31G_1.74.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -848,11 +918,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.74/HEH+_STO-3G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.74/HeH%2B_STO-3G_1.74.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -860,11 +931,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.78/HEH+_6-31G_1.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.78/HeH%2B_6-31G_1.78.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -872,11 +944,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.78/HEH+_STO-3G_1.78.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.78/HeH%2B_STO-3G_1.78.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -884,11 +957,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.7/HEH+_6-31G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.7/HeH%2B_6-31G_1.7.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -896,11 +970,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/1.7/HEH+_CC-PVDZ_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/1.7/HeH%2B_CC-PVDZ_1.7.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -908,11 +983,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.7/HEH+_STO-3G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.7/HeH%2B_STO-3G_1.7.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -920,11 +996,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.82/HEH+_6-31G_1.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.82/HeH%2B_6-31G_1.82.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -932,11 +1009,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.82/HEH+_STO-3G_1.82.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.82/HeH%2B_STO-3G_1.82.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -944,11 +1022,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.86/HEH+_6-31G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.86/HeH%2B_6-31G_1.86.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -956,11 +1035,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.86/HEH+_STO-3G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.86/HeH%2B_STO-3G_1.86.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -968,11 +1048,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.94/HEH+_6-31G_1.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.94/HeH%2B_6-31G_1.94.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -980,11 +1061,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.94/HEH+_STO-3G_1.94.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.94/HeH%2B_STO-3G_1.94.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -992,11 +1074,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.98/HEH+_6-31G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.98/HeH%2B_6-31G_1.98.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -1004,11 +1087,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.98/HEH+_STO-3G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.98/HeH%2B_STO-3G_1.98.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1016,11 +1100,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/1.9/HEH+_6-31G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/1.9/HeH%2B_6-31G_1.9.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -1028,11 +1113,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/1.9/HEH+_CC-PVDZ_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/1.9/HeH%2B_CC-PVDZ_1.9.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -1040,11 +1126,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/1.9/HEH+_STO-3G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/1.9/HeH%2B_STO-3G_1.9.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1052,11 +1139,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/2.02/HEH+_6-31G_2.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/2.02/HeH%2B_6-31G_2.02.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -1064,11 +1152,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/2.02/HEH+_STO-3G_2.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/2.02/HeH%2B_STO-3G_2.02.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1076,11 +1165,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/2.06/HEH+_6-31G_2.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/2.06/HeH%2B_6-31G_2.06.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -1088,11 +1178,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/2.06/HEH+_STO-3G_2.06.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/2.06/HeH%2B_STO-3G_2.06.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1100,11 +1191,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/6-31G/2.1/HEH+_6-31G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/6-31G/2.1/HeH%2B_6-31G_2.1.h5", "parameters": { + "molname": "HeH+", "basis": "6-31G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "8" }, "extra": { @@ -1112,11 +1204,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/2.1/HEH+_CC-PVDZ_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/2.1/HeH%2B_CC-PVDZ_2.1.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -1124,11 +1217,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/STO-3G/2.1/HEH+_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/STO-3G/2.1/HeH%2B_STO-3G_2.1.h5", "parameters": { + "molname": "HeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "4" }, "extra": { @@ -1136,11 +1230,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/2.3/HEH+_CC-PVDZ_2.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/2.3/HeH%2B_CC-PVDZ_2.3.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -1148,11 +1243,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HEH+/CC-PVDZ/2.5/HEH+_CC-PVDZ_2.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HeH%2B/CC-PVDZ/2.5/HeH%2B_CC-PVDZ_2.5.h5", "parameters": { + "molname": "HeH+", "basis": "CC-PVDZ", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -1196,8 +1292,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -1234,9 +1330,30 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.775", + "bondangle": "N\\A", + "bondlength": "0.775", "number_of_spin_orbitals": "4" } + }, + "parameterTree": { + "next": { + "HeH+": { + "default": "STO-3G", + "next": { + "6-31G": { + "default": "0.775", + "next": {} + }, + "CC-PVDZ": { + "default": "0.775", + "next": {} + }, + "STO-3G": { + "default": "0.775", + "next": {} + } + } + } + } } } diff --git a/content/qchem/heh-cation/meta.json b/content/qchem/heh-cation/meta.json index 495f45cd..aa0dcc14 100644 --- a/content/qchem/heh-cation/meta.json +++ b/content/qchem/heh-cation/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/hf-molecule/citation.txt b/content/qchem/hf-molecule/citation.txt index 0bd7b1e5..201a5259 100644 --- a/content/qchem/hf-molecule/citation.txt +++ b/content/qchem/hf-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/hf-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/hf-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/hf-molecule/dataset.json b/content/qchem/hf-molecule/dataset.json index 0a8b1a37..eae5fc7b 100644 --- a/content/qchem/hf-molecule/dataset.json +++ b/content/qchem/hf-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.5/HF_STO-3G_0.5.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.54/HF_STO-3G_0.54.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.58/HF_STO-3G_0.58.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.62/HF_STO-3G_0.62.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.66/HF_STO-3G_0.66.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.7/HF_STO-3G_0.7.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.74/HF_STO-3G_0.74.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.78/HF_STO-3G_0.78.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.82/HF_STO-3G_0.82.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.86/HF_STO-3G_0.86.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.9/HF_STO-3G_0.9.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.917/HF_STO-3G_0.917.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.917", + "bondlength": "0.917", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.94/HF_STO-3G_0.94.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/0.98/HF_STO-3G_0.98.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.02/HF_STO-3G_1.02.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.06/HF_STO-3G_1.06.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.1/HF_STO-3G_1.1.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.14/HF_STO-3G_1.14.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.18/HF_STO-3G_1.18.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.22/HF_STO-3G_1.22.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.26/HF_STO-3G_1.26.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.3/HF_STO-3G_1.3.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.34/HF_STO-3G_1.34.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.38/HF_STO-3G_1.38.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.42/HF_STO-3G_1.42.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.46/HF_STO-3G_1.46.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.5/HF_STO-3G_1.5.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.54/HF_STO-3G_1.54.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.58/HF_STO-3G_1.58.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.62/HF_STO-3G_1.62.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.66/HF_STO-3G_1.66.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.7/HF_STO-3G_1.7.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.74/HF_STO-3G_1.74.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.78/HF_STO-3G_1.78.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.82/HF_STO-3G_1.82.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.86/HF_STO-3G_1.86.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.9/HF_STO-3G_1.9.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.94/HF_STO-3G_1.94.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/1.98/HF_STO-3G_1.98.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/2.02/HF_STO-3G_2.02.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/2.06/HF_STO-3G_2.06.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HF/STO-3G/2.1/HF_STO-3G_2.1.h5", "parameters": { + "molname": "HF", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.917", + "bondangle": "N\\A", + "bondlength": "0.917", "number_of_spin_orbitals": "12" } + }, + "parameterTree": { + "next": { + "HF": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.917", + "next": {} + } + } + } + } } } diff --git a/content/qchem/hf-molecule/meta.json b/content/qchem/hf-molecule/meta.json index 9af98fa7..64b4402a 100644 --- a/content/qchem/hf-molecule/meta.json +++ b/content/qchem/hf-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/li2-molecule/citation.txt b/content/qchem/li2-molecule/citation.txt index d698957d..e71f0896 100644 --- a/content/qchem/li2-molecule/citation.txt +++ b/content/qchem/li2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/li2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/li2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/li2-molecule/dataset.json b/content/qchem/li2-molecule/dataset.json index 2e16c843..a08a054e 100644 --- a/content/qchem/li2-molecule/dataset.json +++ b/content/qchem/li2-molecule/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/1.5/LI2_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/1.5/Li2_STO-3G_1.5.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/1.7/LI2_STO-3G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/1.7/Li2_STO-3G_1.7.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/1.9/LI2_STO-3G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/1.9/Li2_STO-3G_1.9.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.1/LI2_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.1/Li2_STO-3G_2.1.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.3/LI2_STO-3G_2.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.3/Li2_STO-3G_2.3.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.5/LI2_STO-3G_2.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.5/Li2_STO-3G_2.5.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.679/LI2_STO-3G_2.679.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.679/Li2_STO-3G_2.679.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.679", + "bondlength": "2.679", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.7/LI2_STO-3G_2.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.7/Li2_STO-3G_2.7.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.7", + "bondlength": "2.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/2.9/LI2_STO-3G_2.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/2.9/Li2_STO-3G_2.9.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.9", + "bondlength": "2.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/3.1/LI2_STO-3G_3.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/3.1/Li2_STO-3G_3.1.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "3.1", + "bondlength": "3.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/3.3/LI2_STO-3G_3.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/3.3/Li2_STO-3G_3.3.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "3.3", + "bondlength": "3.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LI2/STO-3G/3.5/LI2_STO-3G_3.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/Li2/STO-3G/3.5/Li2_STO-3G_3.5.h5", "parameters": { + "molname": "Li2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "3.5", + "bondlength": "3.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -210,9 +222,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.679", + "bondangle": "N\\A", + "bondlength": "2.679", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "Li2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "2.679", + "next": {} + } + } + } + } } } diff --git a/content/qchem/li2-molecule/meta.json b/content/qchem/li2-molecule/meta.json index 88be684b..bb6349e5 100644 --- a/content/qchem/li2-molecule/meta.json +++ b/content/qchem/li2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/lih-molecule/citation.txt b/content/qchem/lih-molecule/citation.txt index 3bdef584..9cf31c9c 100644 --- a/content/qchem/lih-molecule/citation.txt +++ b/content/qchem/lih-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/lih-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/lih-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/lih-molecule/dataset.json b/content/qchem/lih-molecule/dataset.json index aed35c48..c0a87ec5 100644 --- a/content/qchem/lih-molecule/dataset.json +++ b/content/qchem/lih-molecule/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/0.9/LIH_STO-3G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/0.9/LiH_STO-3G_0.9.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/0.93/LIH_STO-3G_0.93.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/0.93/LiH_STO-3G_0.93.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.93", + "bondlength": "0.93", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/0.96/LIH_STO-3G_0.96.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/0.96/LiH_STO-3G_0.96.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.96", + "bondlength": "0.96", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/0.99/LIH_STO-3G_0.99.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/0.99/LiH_STO-3G_0.99.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.99", + "bondlength": "0.99", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.02/LIH_STO-3G_1.02.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.02/LiH_STO-3G_1.02.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.05/LIH_STO-3G_1.05.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.05/LiH_STO-3G_1.05.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.05", + "bondlength": "1.05", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.08/LIH_STO-3G_1.08.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.08/LiH_STO-3G_1.08.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.08", + "bondlength": "1.08", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.11/LIH_STO-3G_1.11.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.11/LiH_STO-3G_1.11.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.11", + "bondlength": "1.11", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.14/LIH_STO-3G_1.14.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.14/LiH_STO-3G_1.14.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.17/LIH_STO-3G_1.17.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.17/LiH_STO-3G_1.17.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.17", + "bondlength": "1.17", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.2/LIH_STO-3G_1.2.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.2/LiH_STO-3G_1.2.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.2", + "bondlength": "1.2", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.23/LIH_STO-3G_1.23.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.23/LiH_STO-3G_1.23.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.23", + "bondlength": "1.23", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -152,11 +164,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.26/LIH_STO-3G_1.26.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.26/LiH_STO-3G_1.26.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -164,11 +177,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.29/LIH_STO-3G_1.29.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.29/LiH_STO-3G_1.29.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.29", + "bondlength": "1.29", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -176,11 +190,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.32/LIH_STO-3G_1.32.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.32/LiH_STO-3G_1.32.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.32", + "bondlength": "1.32", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -188,11 +203,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.35/LIH_STO-3G_1.35.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.35/LiH_STO-3G_1.35.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.35", + "bondlength": "1.35", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -200,11 +216,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.38/LIH_STO-3G_1.38.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.38/LiH_STO-3G_1.38.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -212,11 +229,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.41/LIH_STO-3G_1.41.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.41/LiH_STO-3G_1.41.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.41", + "bondlength": "1.41", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -224,11 +242,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.44/LIH_STO-3G_1.44.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.44/LiH_STO-3G_1.44.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.44", + "bondlength": "1.44", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -236,11 +255,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.47/LIH_STO-3G_1.47.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.47/LiH_STO-3G_1.47.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.47", + "bondlength": "1.47", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -248,11 +268,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.5/LIH_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.5/LiH_STO-3G_1.5.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -260,11 +281,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.53/LIH_STO-3G_1.53.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.53/LiH_STO-3G_1.53.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.53", + "bondlength": "1.53", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -272,11 +294,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.56/LIH_STO-3G_1.56.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.56/LiH_STO-3G_1.56.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.56", + "bondlength": "1.56", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -284,11 +307,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.57/LIH_STO-3G_1.57.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.57/LiH_STO-3G_1.57.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.57", + "bondlength": "1.57", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -296,11 +320,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.59/LIH_STO-3G_1.59.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.59/LiH_STO-3G_1.59.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.59", + "bondlength": "1.59", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -308,11 +333,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.62/LIH_STO-3G_1.62.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.62/LiH_STO-3G_1.62.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -320,11 +346,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.65/LIH_STO-3G_1.65.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.65/LiH_STO-3G_1.65.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.65", + "bondlength": "1.65", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -332,11 +359,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.68/LIH_STO-3G_1.68.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.68/LiH_STO-3G_1.68.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.68", + "bondlength": "1.68", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -344,11 +372,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.71/LIH_STO-3G_1.71.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.71/LiH_STO-3G_1.71.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.71", + "bondlength": "1.71", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -356,11 +385,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.74/LIH_STO-3G_1.74.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.74/LiH_STO-3G_1.74.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -368,11 +398,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.77/LIH_STO-3G_1.77.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.77/LiH_STO-3G_1.77.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.77", + "bondlength": "1.77", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -380,11 +411,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.8/LIH_STO-3G_1.8.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.8/LiH_STO-3G_1.8.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.8", + "bondlength": "1.8", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -392,11 +424,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.83/LIH_STO-3G_1.83.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.83/LiH_STO-3G_1.83.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.83", + "bondlength": "1.83", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -404,11 +437,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.86/LIH_STO-3G_1.86.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.86/LiH_STO-3G_1.86.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -416,11 +450,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.89/LIH_STO-3G_1.89.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.89/LiH_STO-3G_1.89.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.89", + "bondlength": "1.89", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -428,11 +463,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.92/LIH_STO-3G_1.92.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.92/LiH_STO-3G_1.92.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.92", + "bondlength": "1.92", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -440,11 +476,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.95/LIH_STO-3G_1.95.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.95/LiH_STO-3G_1.95.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.95", + "bondlength": "1.95", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -452,11 +489,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/1.98/LIH_STO-3G_1.98.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/1.98/LiH_STO-3G_1.98.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -464,11 +502,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/2.01/LIH_STO-3G_2.01.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/2.01/LiH_STO-3G_2.01.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.01", + "bondlength": "2.01", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -476,11 +515,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/2.04/LIH_STO-3G_2.04.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/2.04/LiH_STO-3G_2.04.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.04", + "bondlength": "2.04", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -488,11 +528,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/2.07/LIH_STO-3G_2.07.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/2.07/LiH_STO-3G_2.07.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.07", + "bondlength": "2.07", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -500,11 +541,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LIH/STO-3G/2.1/LIH_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/LiH/STO-3G/2.1/LiH_STO-3G_2.1.h5", "parameters": { + "molname": "LiH", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.57", + "bondangle": "N\\A", + "bondlength": "1.57", "number_of_spin_orbitals": "12" } + }, + "parameterTree": { + "next": { + "LiH": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.57", + "next": {} + } + } + } + } } } diff --git a/content/qchem/lih-molecule/meta.json b/content/qchem/lih-molecule/meta.json index 28f127c2..1663bf16 100644 --- a/content/qchem/lih-molecule/meta.json +++ b/content/qchem/lih-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/n2-molecule/citation.txt b/content/qchem/n2-molecule/citation.txt index bcae632e..f5fdcae4 100644 --- a/content/qchem/n2-molecule/citation.txt +++ b/content/qchem/n2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/n2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/n2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/n2-molecule/dataset.json b/content/qchem/n2-molecule/dataset.json index e7fac27b..714f6e25 100644 --- a/content/qchem/n2-molecule/dataset.json +++ b/content/qchem/n2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/0.5/N2_STO-3G_0.5.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/0.7/N2_STO-3G_0.7.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/0.9/N2_STO-3G_0.9.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.1/N2_STO-3G_1.1.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.12/N2_STO-3G_1.12.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.12", + "bondlength": "1.12", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.3/N2_STO-3G_1.3.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.5/N2_STO-3G_1.5.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.7/N2_STO-3G_1.7.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/1.9/N2_STO-3G_1.9.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/2.3/N2_STO-3G_2.3.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2/STO-3G/2.5/N2_STO-3G_2.5.h5", "parameters": { + "molname": "N2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -198,9 +209,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.12", + "bondangle": "N\\A", + "bondlength": "1.12", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "N2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.12", + "next": {} + } + } + } + } } } diff --git a/content/qchem/n2-molecule/meta.json b/content/qchem/n2-molecule/meta.json index 52664a24..b7e69872 100644 --- a/content/qchem/n2-molecule/meta.json +++ b/content/qchem/n2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/n2h2-molecule/citation.txt b/content/qchem/n2h2-molecule/citation.txt index f1018f2b..166f04e0 100644 --- a/content/qchem/n2h2-molecule/citation.txt +++ b/content/qchem/n2h2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/n2h2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/n2h2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/n2h2-molecule/dataset.json b/content/qchem/n2h2-molecule/dataset.json index 019101f3..e7c4bd51 100644 --- a/content/qchem/n2h2-molecule/dataset.json +++ b/content/qchem/n2h2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2H2/STO-3G/1.247/N2H2_STO-3G_1.247.h5", "parameters": { + "molname": "N2H2", "basis": "STO-3G", - "bond_angle": "\u2221 NNH = 106.9\u00b0", - "bond_length": "1.247", + "bondlength": "1.247", + "bondangle": "\u2221 NNH = 106.9\u00b0", "number_of_spin_orbitals": "24" }, "extra": { @@ -78,9 +79,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 NNH = 106.9\u00b0", - "bond_length": "1.247", + "bondangle": "\u2221 NNH = 106.9\u00b0", + "bondlength": "1.247", "number_of_spin_orbitals": "24" } + }, + "parameterTree": { + "next": { + "N2H2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.247", + "next": {} + } + } + } + } } } diff --git a/content/qchem/n2h2-molecule/meta.json b/content/qchem/n2h2-molecule/meta.json index 034fec23..49969182 100644 --- a/content/qchem/n2h2-molecule/meta.json +++ b/content/qchem/n2h2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/n2h4-molecule/citation.txt b/content/qchem/n2h4-molecule/citation.txt index 6e990662..bf2678aa 100644 --- a/content/qchem/n2h4-molecule/citation.txt +++ b/content/qchem/n2h4-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/n2h4-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/n2h4-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/n2h4-molecule/dataset.json b/content/qchem/n2h4-molecule/dataset.json index 03badcc1..bf1ddfde 100644 --- a/content/qchem/n2h4-molecule/dataset.json +++ b/content/qchem/n2h4-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/N2H4/STO-3G/1.446/N2H4_STO-3G_1.446.h5", "parameters": { + "molname": "N2H4", "basis": "STO-3G", - "bond_angle": "\u2221 NNH = 108.9\u00b0, \u2221 HNH = 106.0\u00b0", - "bond_length": "1.446", + "bondlength": "1.446", + "bondangle": "\u2221 NNH = 108.9\u00b0, \u2221 HNH = 106.0\u00b0", "number_of_spin_orbitals": "28" }, "extra": { @@ -78,9 +79,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 NNH = 108.9\u00b0, \u2221 HNH = 106.0\u00b0", - "bond_length": "1.446", + "bondangle": "\u2221 NNH = 108.9\u00b0, \u2221 HNH = 106.0\u00b0", + "bondlength": "1.446", "number_of_spin_orbitals": "28" } + }, + "parameterTree": { + "next": { + "N2H4": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.446", + "next": {} + } + } + } + } } } diff --git a/content/qchem/n2h4-molecule/meta.json b/content/qchem/n2h4-molecule/meta.json index 1dd73cd0..cca1ce2b 100644 --- a/content/qchem/n2h4-molecule/meta.json +++ b/content/qchem/n2h4-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/neh-cation/citation.txt b/content/qchem/neh-cation/citation.txt index 728fef3d..45dfe648 100644 --- a/content/qchem/neh-cation/citation.txt +++ b/content/qchem/neh-cation/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/neh-plus-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/neh-plus-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/neh-cation/dataset.json b/content/qchem/neh-cation/dataset.json index 282574fe..a3200e42 100644 --- a/content/qchem/neh-cation/dataset.json +++ b/content/qchem/neh-cation/dataset.json @@ -8,11 +8,12 @@ }, "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/0.5/NEH+_STO-3G_0.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/0.5/NeH%2B_STO-3G_0.5.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -20,11 +21,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/0.7/NEH+_STO-3G_0.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/0.7/NeH%2B_STO-3G_0.7.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -32,11 +34,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/0.991/NEH+_STO-3G_0.991.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/0.991/NeH%2B_STO-3G_0.991.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.991", + "bondlength": "0.991", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -44,11 +47,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/0.9/NEH+_STO-3G_0.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/0.9/NeH%2B_STO-3G_0.9.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -56,11 +60,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/1.1/NEH+_STO-3G_1.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/1.1/NeH%2B_STO-3G_1.1.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -68,11 +73,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/1.3/NEH+_STO-3G_1.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/1.3/NeH%2B_STO-3G_1.3.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -80,11 +86,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/1.5/NEH+_STO-3G_1.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/1.5/NeH%2B_STO-3G_1.5.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -92,11 +99,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/1.7/NEH+_STO-3G_1.7.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/1.7/NeH%2B_STO-3G_1.7.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -104,11 +112,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/1.9/NEH+_STO-3G_1.9.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/1.9/NeH%2B_STO-3G_1.9.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -116,11 +125,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/2.1/NEH+_STO-3G_2.1.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/2.1/NeH%2B_STO-3G_2.1.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -128,11 +138,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/2.3/NEH+_STO-3G_2.3.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/2.3/NeH%2B_STO-3G_2.3.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -140,11 +151,12 @@ } }, { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NEH+/STO-3G/2.5/NEH+_STO-3G_2.5.h5", + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NeH%2B/STO-3G/2.5/NeH%2B_STO-3G_2.5.h5", "parameters": { + "molname": "NeH+", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -188,8 +200,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -226,9 +238,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.991", + "bondangle": "N\\A", + "bondlength": "0.991", "number_of_spin_orbitals": "12" } + }, + "parameterTree": { + "next": { + "NeH+": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.991", + "next": {} + } + } + } + } } } diff --git a/content/qchem/neh-cation/meta.json b/content/qchem/neh-cation/meta.json index e341db49..3258fd8f 100644 --- a/content/qchem/neh-cation/meta.json +++ b/content/qchem/neh-cation/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/nh3-molecule/citation.txt b/content/qchem/nh3-molecule/citation.txt index 986d1d29..8f8107eb 100644 --- a/content/qchem/nh3-molecule/citation.txt +++ b/content/qchem/nh3-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/nh3-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/nh3-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/nh3-molecule/dataset.json b/content/qchem/nh3-molecule/dataset.json index 8a58e5c1..df4400fb 100644 --- a/content/qchem/nh3-molecule/dataset.json +++ b/content/qchem/nh3-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.5/NH3_STO-3G_0.5.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.53/NH3_STO-3G_0.53.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.53", + "bondlength": "0.53", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.56/NH3_STO-3G_0.56.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.56", + "bondlength": "0.56", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.59/NH3_STO-3G_0.59.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.59", + "bondlength": "0.59", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.62/NH3_STO-3G_0.62.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.65/NH3_STO-3G_0.65.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.65", + "bondlength": "0.65", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.68/NH3_STO-3G_0.68.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.68", + "bondlength": "0.68", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.71/NH3_STO-3G_0.71.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.71", + "bondlength": "0.71", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.74/NH3_STO-3G_0.74.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.77/NH3_STO-3G_0.77.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.77", + "bondlength": "0.77", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.8/NH3_STO-3G_0.8.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.8", + "bondlength": "0.8", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.83/NH3_STO-3G_0.83.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.83", + "bondlength": "0.83", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.86/NH3_STO-3G_0.86.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.89/NH3_STO-3G_0.89.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.89", + "bondlength": "0.89", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.92/NH3_STO-3G_0.92.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.92", + "bondlength": "0.92", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.95/NH3_STO-3G_0.95.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.95", + "bondlength": "0.95", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/0.98/NH3_STO-3G_0.98.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.01/NH3_STO-3G_1.01.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.01", + "bondlength": "1.01", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.013/NH3_STO-3G_1.013.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.013", + "bondlength": "1.013", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.04/NH3_STO-3G_1.04.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.04", + "bondlength": "1.04", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.07/NH3_STO-3G_1.07.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.07", + "bondlength": "1.07", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.1/NH3_STO-3G_1.1.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.13/NH3_STO-3G_1.13.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.13", + "bondlength": "1.13", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.16/NH3_STO-3G_1.16.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.16", + "bondlength": "1.16", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.19/NH3_STO-3G_1.19.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.19", + "bondlength": "1.19", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.22/NH3_STO-3G_1.22.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.25/NH3_STO-3G_1.25.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.25", + "bondlength": "1.25", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.28/NH3_STO-3G_1.28.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.28", + "bondlength": "1.28", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.31/NH3_STO-3G_1.31.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.31", + "bondlength": "1.31", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.34/NH3_STO-3G_1.34.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.37/NH3_STO-3G_1.37.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.37", + "bondlength": "1.37", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.4/NH3_STO-3G_1.4.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.4", + "bondlength": "1.4", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.43/NH3_STO-3G_1.43.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.43", + "bondlength": "1.43", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.46/NH3_STO-3G_1.46.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.49/NH3_STO-3G_1.49.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.49", + "bondlength": "1.49", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.52/NH3_STO-3G_1.52.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.52", + "bondlength": "1.52", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.55/NH3_STO-3G_1.55.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.55", + "bondlength": "1.55", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.58/NH3_STO-3G_1.58.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.61/NH3_STO-3G_1.61.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.61", + "bondlength": "1.61", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.64/NH3_STO-3G_1.64.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.64", + "bondlength": "1.64", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.67/NH3_STO-3G_1.67.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.67", + "bondlength": "1.67", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/NH3/STO-3G/1.7/NH3_STO-3G_1.7.h5", "parameters": { + "molname": "NH3", "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "\u2221 HNH = 106.8\u00b0", "number_of_spin_orbitals": "16" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 HNH = 106.8\u00b0", - "bond_length": "1.11", + "bondangle": "\u2221 HNH = 106.8\u00b0", + "bondlength": "1.11", "number_of_spin_orbitals": "16" } + }, + "parameterTree": { + "next": { + "NH3": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.013", + "next": {} + } + } + } + } } } diff --git a/content/qchem/nh3-molecule/meta.json b/content/qchem/nh3-molecule/meta.json index 7700aad5..a50dfca6 100644 --- a/content/qchem/nh3-molecule/meta.json +++ b/content/qchem/nh3-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/o2-molecule/citation.txt b/content/qchem/o2-molecule/citation.txt index ffa18f73..9ce3e6dc 100644 --- a/content/qchem/o2-molecule/citation.txt +++ b/content/qchem/o2-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/o2-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/o2-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/o2-molecule/dataset.json b/content/qchem/o2-molecule/dataset.json index 141603f0..53addcdc 100644 --- a/content/qchem/o2-molecule/dataset.json +++ b/content/qchem/o2-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/0.5/O2_STO-3G_0.5.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/0.7/O2_STO-3G_0.7.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/0.9/O2_STO-3G_0.9.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.1/O2_STO-3G_1.1.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.22/O2_STO-3G_1.22.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.3/O2_STO-3G_1.3.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.5/O2_STO-3G_1.5.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.7/O2_STO-3G_1.7.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/1.9/O2_STO-3G_1.9.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/2.1/O2_STO-3G_2.1.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/2.3/O2_STO-3G_2.3.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.3", + "bondlength": "2.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O2/STO-3G/2.5/O2_STO-3G_2.5.h5", "parameters": { + "molname": "O2", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.5", + "bondlength": "2.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "20" }, "extra": { @@ -210,9 +222,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondangle": "N\\A", + "bondlength": "1.22", "number_of_spin_orbitals": "20" } + }, + "parameterTree": { + "next": { + "O2": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.22", + "next": {} + } + } + } + } } } diff --git a/content/qchem/o2-molecule/meta.json b/content/qchem/o2-molecule/meta.json index d389f727..25328490 100644 --- a/content/qchem/o2-molecule/meta.json +++ b/content/qchem/o2-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -28,4 +30,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/o3-molecule/citation.txt b/content/qchem/o3-molecule/citation.txt index 2f97dffb..bad1490a 100644 --- a/content/qchem/o3-molecule/citation.txt +++ b/content/qchem/o3-molecule/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/o3-molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/o3-molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/o3-molecule/dataset.json b/content/qchem/o3-molecule/dataset.json index 0203a45a..20f38f09 100644 --- a/content/qchem/o3-molecule/dataset.json +++ b/content/qchem/o3-molecule/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/O3/STO-3G/1.278/O3_STO-3G_1.278.h5", "parameters": { + "molname": "O3", "basis": "STO-3G", - "bond_angle": "\u2221 OOO = 116.8\u00b0", - "bond_length": "1.278", + "bondlength": "1.278", + "bondangle": "\u2221 OOO = 116.8\u00b0", "number_of_spin_orbitals": "30" }, "extra": { @@ -78,9 +79,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "\u2221 OOO = 116.8\u00b0", - "bond_length": "1.278", + "bondangle": "\u2221 OOO = 116.8\u00b0", + "bondlength": "1.278", "number_of_spin_orbitals": "30" } + }, + "parameterTree": { + "next": { + "O3": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "1.278", + "next": {} + } + } + } + } } } diff --git a/content/qchem/o3-molecule/meta.json b/content/qchem/o3-molecule/meta.json index f8aee61a..20754424 100644 --- a/content/qchem/o3-molecule/meta.json +++ b/content/qchem/o3-molecule/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Quantum Chemistry", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qchem/oh-anion/citation.txt b/content/qchem/oh-anion/citation.txt index ca7e65a3..08ae464c 100644 --- a/content/qchem/oh-anion/citation.txt +++ b/content/qchem/oh-anion/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Chemistry,  title = {PennyLane Quantum Chemistry Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qchem/oh--molecule}}, + howpublished = {\url{https://pennylane.ai/datasets/oh--molecule}},  year = {2023} } \ No newline at end of file diff --git a/content/qchem/oh-anion/dataset.json b/content/qchem/oh-anion/dataset.json index dd74b83c..6bcec238 100644 --- a/content/qchem/oh-anion/dataset.json +++ b/content/qchem/oh-anion/dataset.json @@ -10,9 +10,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.54/OH-_STO-3G_0.54.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.54", + "bondlength": "0.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -22,9 +23,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.58/OH-_STO-3G_0.58.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.58", + "bondlength": "0.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -34,9 +36,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.5/OH-_STO-3G_0.5.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.5", + "bondlength": "0.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -46,9 +49,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.62/OH-_STO-3G_0.62.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.62", + "bondlength": "0.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -58,9 +62,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.66/OH-_STO-3G_0.66.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.66", + "bondlength": "0.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -70,9 +75,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.74/OH-_STO-3G_0.74.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.74", + "bondlength": "0.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -82,9 +88,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.78/OH-_STO-3G_0.78.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.78", + "bondlength": "0.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -94,9 +101,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.7/OH-_STO-3G_0.7.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.7", + "bondlength": "0.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -106,9 +114,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.82/OH-_STO-3G_0.82.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.82", + "bondlength": "0.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -118,9 +127,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.86/OH-_STO-3G_0.86.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.86", + "bondlength": "0.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -130,9 +140,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.94/OH-_STO-3G_0.94.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.94", + "bondlength": "0.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -142,9 +153,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.964/OH-_STO-3G_0.964.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.964", + "bondlength": "0.964", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -154,9 +166,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.98/OH-_STO-3G_0.98.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.98", + "bondlength": "0.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -166,9 +179,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/0.9/OH-_STO-3G_0.9.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.9", + "bondlength": "0.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -178,9 +192,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.02/OH-_STO-3G_1.02.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.02", + "bondlength": "1.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -190,9 +205,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.06/OH-_STO-3G_1.06.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.06", + "bondlength": "1.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -202,9 +218,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.14/OH-_STO-3G_1.14.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.14", + "bondlength": "1.14", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -214,9 +231,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.18/OH-_STO-3G_1.18.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.18", + "bondlength": "1.18", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -226,9 +244,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.1/OH-_STO-3G_1.1.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.1", + "bondlength": "1.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -238,9 +257,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.22/OH-_STO-3G_1.22.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.22", + "bondlength": "1.22", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -250,9 +270,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.26/OH-_STO-3G_1.26.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.26", + "bondlength": "1.26", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -262,9 +283,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.34/OH-_STO-3G_1.34.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.34", + "bondlength": "1.34", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -274,9 +296,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.38/OH-_STO-3G_1.38.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.38", + "bondlength": "1.38", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -286,9 +309,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.3/OH-_STO-3G_1.3.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.3", + "bondlength": "1.3", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -298,9 +322,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.42/OH-_STO-3G_1.42.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.42", + "bondlength": "1.42", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -310,9 +335,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.46/OH-_STO-3G_1.46.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.46", + "bondlength": "1.46", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -322,9 +348,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.54/OH-_STO-3G_1.54.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.54", + "bondlength": "1.54", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -334,9 +361,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.58/OH-_STO-3G_1.58.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.58", + "bondlength": "1.58", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -346,9 +374,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.5/OH-_STO-3G_1.5.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.5", + "bondlength": "1.5", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -358,9 +387,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.62/OH-_STO-3G_1.62.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.62", + "bondlength": "1.62", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -370,9 +400,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.66/OH-_STO-3G_1.66.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.66", + "bondlength": "1.66", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -382,9 +413,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.74/OH-_STO-3G_1.74.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.74", + "bondlength": "1.74", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -394,9 +426,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.78/OH-_STO-3G_1.78.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.78", + "bondlength": "1.78", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -406,9 +439,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.7/OH-_STO-3G_1.7.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.7", + "bondlength": "1.7", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -418,9 +452,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.82/OH-_STO-3G_1.82.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.82", + "bondlength": "1.82", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -430,9 +465,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.86/OH-_STO-3G_1.86.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.86", + "bondlength": "1.86", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -442,9 +478,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.94/OH-_STO-3G_1.94.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.94", + "bondlength": "1.94", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -454,9 +491,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.98/OH-_STO-3G_1.98.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.98", + "bondlength": "1.98", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -466,9 +504,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/1.9/OH-_STO-3G_1.9.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "1.9", + "bondlength": "1.9", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -478,9 +517,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/2.02/OH-_STO-3G_2.02.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.02", + "bondlength": "2.02", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -490,9 +530,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/2.06/OH-_STO-3G_2.06.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.06", + "bondlength": "2.06", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -502,9 +543,10 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/OH-/STO-3G/2.1/OH-_STO-3G_2.1.h5", "parameters": { + "molname": "OH-", "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "2.1", + "bondlength": "2.1", + "bondangle": "N\\A", "number_of_spin_orbitals": "12" }, "extra": { @@ -548,8 +590,8 @@ }, { "slug": "samples-data", - "title": "Samples data", - "type": "DATA", + "title": "Measurement Samples", + "type": "SAMPLES", "content": { "$path": "/qchem/_meta/features/samples-data.md" } @@ -586,9 +628,22 @@ "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$", "defaultParameters": { "basis": "STO-3G", - "bond_angle": "N/A", - "bond_length": "0.964", + "bondangle": "N\\A", + "bondlength": "0.964", "number_of_spin_orbitals": "12" } + }, + "parameterTree": { + "next": { + "OH-": { + "default": "STO-3G", + "next": { + "STO-3G": { + "default": "0.964", + "next": {} + } + } + } + } } } diff --git a/content/qchem/oh-anion/meta.json b/content/qchem/oh-anion/meta.json index 03401b29..5131f3ce 100644 --- a/content/qchem/oh-anion/meta.json +++ b/content/qchem/oh-anion/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Xanadu", "Samples Available", @@ -27,4 +29,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qspin/_meta/class.json b/content/qspin/_meta/class.json index 57e86247..8ca5a9e1 100644 --- a/content/qspin/_meta/class.json +++ b/content/qspin/_meta/class.json @@ -59,8 +59,8 @@ ], "parameterList": [ { - "name": "layout", - "title": "Layout", + "name": "sysname", + "title": "System Name", "description": null, "optional": false }, @@ -75,6 +75,12 @@ "title": "Lattice", "description": null, "optional": false + }, + { + "name": "layout", + "title": "Layout", + "description": null, + "optional": false } ] } diff --git a/content/qspin/bose-hubbard-model/citation.txt b/content/qspin/bose-hubbard-model/citation.txt index d8b0712a..de847996 100644 --- a/content/qspin/bose-hubbard-model/citation.txt +++ b/content/qspin/bose-hubbard-model/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Spin,  title = {PennyLane Spin Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qspin/bose-hubbard-model}}, + howpublished = {\url{https://pennylane.ai/datasets/bose-hubbard-model}},  year = {2023} } \ No newline at end of file diff --git a/content/qspin/bose-hubbard-model/dataset.json b/content/qspin/bose-hubbard-model/dataset.json index b6f6fe47..5070d920 100644 --- a/content/qspin/bose-hubbard-model/dataset.json +++ b/content/qspin/bose-hubbard-model/dataset.json @@ -10,6 +10,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/closed/chain/1x4/BoseHubbard_closed_chain_1x4.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "1x4", "lattice": "chain", "periodicity": "closed" @@ -21,6 +22,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/closed/chain/1x8/BoseHubbard_closed_chain_1x8.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "1x8", "lattice": "chain", "periodicity": "closed" @@ -32,6 +34,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/closed/rectangular/2x2/BoseHubbard_closed_rectangular_2x2.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "2x2", "lattice": "rectangular", "periodicity": "closed" @@ -43,6 +46,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/closed/rectangular/2x4/BoseHubbard_closed_rectangular_2x4.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "2x4", "lattice": "rectangular", "periodicity": "closed" @@ -54,6 +58,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/open/chain/1x4/BoseHubbard_open_chain_1x4.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "1x4", "lattice": "chain", "periodicity": "open" @@ -65,6 +70,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/open/chain/1x8/BoseHubbard_open_chain_1x8.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "1x8", "lattice": "chain", "periodicity": "open" @@ -76,6 +82,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/open/rectangular/2x2/BoseHubbard_open_rectangular_2x2.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "2x2", "lattice": "rectangular", "periodicity": "open" @@ -87,6 +94,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/BoseHubbard/open/rectangular/2x4/BoseHubbard_open_rectangular_2x4.h5", "parameters": { + "sysname": "BoseHubbard", "layout": "2x4", "lattice": "rectangular", "periodicity": "open" @@ -100,11 +108,12 @@ "features": [ { "slug": "classical-shadow-data", - "title": "Classical shadow data", + "title": "Classical Shadow Data", "type_": "DATA", "content": { "$path": "/qspin/_meta/features/classical-shadow-data.md" - } + }, + "type": "SAMPLES" }, { "slug": "hamiltonian-and-ground-state-data", @@ -141,5 +150,40 @@ "lattice": "1x4", "periodicity": "chain" } + }, + "parameterTree": { + "next": { + "BoseHubbard": { + "default": "open", + "next": { + "closed": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + }, + "open": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + } + } + } + } } } diff --git a/content/qspin/bose-hubbard-model/meta.json b/content/qspin/bose-hubbard-model/meta.json index 756b5831..01f841c9 100644 --- a/content/qspin/bose-hubbard-model/meta.json +++ b/content/qspin/bose-hubbard-model/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Spin Systems", "Xanadu", @@ -26,4 +28,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qspin/fermi-hubbard-model/citation.txt b/content/qspin/fermi-hubbard-model/citation.txt index f05cb024..e6875ee0 100644 --- a/content/qspin/fermi-hubbard-model/citation.txt +++ b/content/qspin/fermi-hubbard-model/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Spin,  title = {PennyLane Spin Datasets},  author = {Utkarsh Azad}, - howpublished = {\url{https://pennylane.ai/datasets/qspin/fermi-hubbard-model}}, + howpublished = {\url{https://pennylane.ai/datasets/fermi-hubbard-model}},  year = {2023} } \ No newline at end of file diff --git a/content/qspin/fermi-hubbard-model/dataset.json b/content/qspin/fermi-hubbard-model/dataset.json index 2fdc2deb..35166ba7 100644 --- a/content/qspin/fermi-hubbard-model/dataset.json +++ b/content/qspin/fermi-hubbard-model/dataset.json @@ -10,6 +10,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/closed/chain/1x4/FermiHubbard_closed_chain_1x4.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "1x4", "lattice": "chain", "periodicity": "closed" @@ -21,6 +22,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/closed/chain/1x8/FermiHubbard_closed_chain_1x8.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "1x8", "lattice": "chain", "periodicity": "closed" @@ -32,6 +34,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/closed/rectangular/2x2/FermiHubbard_closed_rectangular_2x2.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "2x2", "lattice": "rectangular", "periodicity": "closed" @@ -43,6 +46,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/closed/rectangular/2x4/FermiHubbard_closed_rectangular_2x4.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "2x4", "lattice": "rectangular", "periodicity": "closed" @@ -54,6 +58,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/open/chain/1x4/FermiHubbard_open_chain_1x4.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "1x4", "lattice": "chain", "periodicity": "open" @@ -65,6 +70,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/open/chain/1x8/FermiHubbard_open_chain_1x8.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "1x8", "lattice": "chain", "periodicity": "open" @@ -76,6 +82,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/open/rectangular/2x2/FermiHubbard_open_rectangular_2x2.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "2x2", "lattice": "rectangular", "periodicity": "open" @@ -87,6 +94,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/FermiHubbard/open/rectangular/2x4/FermiHubbard_open_rectangular_2x4.h5", "parameters": { + "sysname": "FermiHubbard", "layout": "2x4", "lattice": "rectangular", "periodicity": "open" @@ -100,11 +108,12 @@ "features": [ { "slug": "classical-shadow-data", - "title": "Classical shadow data", + "title": "Classical Shadow Data", "type_": "DATA", "content": { "$path": "/qspin/_meta/features/classical-shadow-data.md" - } + }, + "type": "SAMPLES" }, { "slug": "hamiltonian-and-ground-state-data", @@ -141,5 +150,40 @@ "lattice": "1x4", "periodicity": "chain" } + }, + "parameterTree": { + "next": { + "FermiHubbard": { + "default": "open", + "next": { + "closed": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + }, + "open": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + } + } + } + } } } diff --git a/content/qspin/fermi-hubbard-model/meta.json b/content/qspin/fermi-hubbard-model/meta.json index 9106d2cc..11cd8e66 100644 --- a/content/qspin/fermi-hubbard-model/meta.json +++ b/content/qspin/fermi-hubbard-model/meta.json @@ -1,13 +1,15 @@ { "abstract": null, "authors": [ - "Utkarsh Azad" + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Spin Systems", "Xanadu", @@ -26,4 +28,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qspin/transverse-field-ising-model/citation.txt b/content/qspin/transverse-field-ising-model/citation.txt index daa6c357..d9afe0e0 100644 --- a/content/qspin/transverse-field-ising-model/citation.txt +++ b/content/qspin/transverse-field-ising-model/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Spin,  title = {PennyLane Spin Datasets},  author = {Utkarsh Azad, Diego Guala}, - howpublished = {\url{https://pennylane.ai/datasets/qspin/ising-model}}, + howpublished = {\url{https://pennylane.ai/datasets/ising-model}},  year = {2023} } \ No newline at end of file diff --git a/content/qspin/transverse-field-ising-model/dataset.json b/content/qspin/transverse-field-ising-model/dataset.json index b926e844..90c019b3 100644 --- a/content/qspin/transverse-field-ising-model/dataset.json +++ b/content/qspin/transverse-field-ising-model/dataset.json @@ -10,6 +10,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/chain/1x16/Ising_closed_chain_1x16.h5", "parameters": { + "sysname": "Ising", "layout": "1x16", "lattice": "chain", "periodicity": "closed" @@ -21,6 +22,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/chain/1x4/Ising_closed_chain_1x4.h5", "parameters": { + "sysname": "Ising", "layout": "1x4", "lattice": "chain", "periodicity": "closed" @@ -32,6 +34,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/chain/1x8/Ising_closed_chain_1x8.h5", "parameters": { + "sysname": "Ising", "layout": "1x8", "lattice": "chain", "periodicity": "closed" @@ -43,6 +46,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/rectangular/2x2/Ising_closed_rectangular_2x2.h5", "parameters": { + "sysname": "Ising", "layout": "2x2", "lattice": "rectangular", "periodicity": "closed" @@ -54,6 +58,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/rectangular/2x4/Ising_closed_rectangular_2x4.h5", "parameters": { + "sysname": "Ising", "layout": "2x4", "lattice": "rectangular", "periodicity": "closed" @@ -65,6 +70,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/rectangular/2x8/Ising_closed_rectangular_2x8.h5", "parameters": { + "sysname": "Ising", "layout": "2x8", "lattice": "rectangular", "periodicity": "closed" @@ -76,6 +82,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/closed/rectangular/4x4/Ising_closed_rectangular_4x4.h5", "parameters": { + "sysname": "Ising", "layout": "4x4", "lattice": "rectangular", "periodicity": "closed" @@ -87,6 +94,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/chain/1x16/Ising_open_chain_1x16.h5", "parameters": { + "sysname": "Ising", "layout": "1x16", "lattice": "chain", "periodicity": "open" @@ -98,6 +106,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/chain/1x4/Ising_open_chain_1x4.h5", "parameters": { + "sysname": "Ising", "layout": "1x4", "lattice": "chain", "periodicity": "open" @@ -109,6 +118,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/chain/1x8/Ising_open_chain_1x8.h5", "parameters": { + "sysname": "Ising", "layout": "1x8", "lattice": "chain", "periodicity": "open" @@ -120,6 +130,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/rectangular/2x2/Ising_open_rectangular_2x2.h5", "parameters": { + "sysname": "Ising", "layout": "2x2", "lattice": "rectangular", "periodicity": "open" @@ -131,6 +142,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/rectangular/2x4/Ising_open_rectangular_2x4.h5", "parameters": { + "sysname": "Ising", "layout": "2x4", "lattice": "rectangular", "periodicity": "open" @@ -142,6 +154,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/rectangular/2x8/Ising_open_rectangular_2x8.h5", "parameters": { + "sysname": "Ising", "layout": "2x8", "lattice": "rectangular", "periodicity": "open" @@ -153,6 +166,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Ising/open/rectangular/4x4/Ising_open_rectangular_4x4.h5", "parameters": { + "sysname": "Ising", "layout": "4x4", "lattice": "rectangular", "periodicity": "open" @@ -166,11 +180,12 @@ "features": [ { "slug": "classical-shadow-data", - "title": "Classical shadow data", + "title": "Classical Shadow Data", "type_": "DATA", "content": { "$path": "/qspin/_meta/features/classical-shadow-data.md" - } + }, + "type": "SAMPLES" }, { "slug": "hamiltonian-and-ground-state-data", @@ -207,5 +222,40 @@ "lattice": "1x4", "periodicity": "chain" } + }, + "parameterTree": { + "next": { + "Ising": { + "default": "open", + "next": { + "closed": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + }, + "open": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + } + } + } + } } } diff --git a/content/qspin/transverse-field-ising-model/meta.json b/content/qspin/transverse-field-ising-model/meta.json index df1b28a7..15650c1e 100644 --- a/content/qspin/transverse-field-ising-model/meta.json +++ b/content/qspin/transverse-field-ising-model/meta.json @@ -1,14 +1,18 @@ { "abstract": null, "authors": [ - "Diego Guala", - "Utkarsh Azad" + { + "name": "Diego Guala" + }, + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Spin Systems", "Xanadu", @@ -27,4 +31,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/content/qspin/xxz-heisenberg-model/citation.txt b/content/qspin/xxz-heisenberg-model/citation.txt index 0176e493..12ceed54 100644 --- a/content/qspin/xxz-heisenberg-model/citation.txt +++ b/content/qspin/xxz-heisenberg-model/citation.txt @@ -1,6 +1,6 @@ @misc{Utkarsh2023Spin,  title = {PennyLane Spin Datasets},  author = {Utkarsh Azad, Diego Guala}, - howpublished = {\url{https://pennylane.ai/datasets/qspin/heisenberg-model}}, + howpublished = {\url{https://pennylane.ai/datasets/heisenberg-model}},  year = {2023} } \ No newline at end of file diff --git a/content/qspin/xxz-heisenberg-model/dataset.json b/content/qspin/xxz-heisenberg-model/dataset.json index 5301e3d8..283179b9 100644 --- a/content/qspin/xxz-heisenberg-model/dataset.json +++ b/content/qspin/xxz-heisenberg-model/dataset.json @@ -10,6 +10,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/chain/1x16/Heisenberg_closed_chain_1x16.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x16", "lattice": "chain", "periodicity": "closed" @@ -21,6 +22,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/chain/1x4/Heisenberg_closed_chain_1x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x4", "lattice": "chain", "periodicity": "closed" @@ -32,6 +34,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/chain/1x8/Heisenberg_closed_chain_1x8.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x8", "lattice": "chain", "periodicity": "closed" @@ -43,6 +46,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/rectangular/2x2/Heisenberg_closed_rectangular_2x2.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x2", "lattice": "rectangular", "periodicity": "closed" @@ -54,6 +58,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/rectangular/2x4/Heisenberg_closed_rectangular_2x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x4", "lattice": "rectangular", "periodicity": "closed" @@ -65,6 +70,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/rectangular/2x8/Heisenberg_closed_rectangular_2x8.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x8", "lattice": "rectangular", "periodicity": "closed" @@ -76,6 +82,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/closed/rectangular/4x4/Heisenberg_closed_rectangular_4x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "4x4", "lattice": "rectangular", "periodicity": "closed" @@ -87,6 +94,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/chain/1x16/Heisenberg_open_chain_1x16.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x16", "lattice": "chain", "periodicity": "open" @@ -98,6 +106,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/chain/1x4/Heisenberg_open_chain_1x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x4", "lattice": "chain", "periodicity": "open" @@ -109,6 +118,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/chain/1x8/Heisenberg_open_chain_1x8.h5", "parameters": { + "sysname": "Heisenberg", "layout": "1x8", "lattice": "chain", "periodicity": "open" @@ -120,6 +130,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/rectangular/2x2/Heisenberg_open_rectangular_2x2.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x2", "lattice": "rectangular", "periodicity": "open" @@ -131,6 +142,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/rectangular/2x4/Heisenberg_open_rectangular_2x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x4", "lattice": "rectangular", "periodicity": "open" @@ -142,6 +154,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/rectangular/2x8/Heisenberg_open_rectangular_2x8.h5", "parameters": { + "sysname": "Heisenberg", "layout": "2x8", "lattice": "rectangular", "periodicity": "open" @@ -153,6 +166,7 @@ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qspin/Heisenberg/open/rectangular/4x4/Heisenberg_open_rectangular_4x4.h5", "parameters": { + "sysname": "Heisenberg", "layout": "4x4", "lattice": "rectangular", "periodicity": "open" @@ -166,11 +180,12 @@ "features": [ { "slug": "classical-shadow-data", - "title": "Classical shadow data", + "title": "Classical Shadow Data", "type_": "DATA", "content": { "$path": "/qspin/_meta/features/classical-shadow-data.md" - } + }, + "type": "SAMPLES" }, { "slug": "hamiltonian-and-ground-state-data", @@ -207,5 +222,40 @@ "lattice": "1x4", "periodicity": "chain" } + }, + "parameterTree": { + "next": { + "Heisenberg": { + "default": "open", + "next": { + "closed": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + }, + "open": { + "default": "chain", + "next": { + "chain": { + "default": "1x4", + "next": {} + }, + "rectangular": { + "default": "2x2", + "next": {} + } + } + } + } + } + } } } diff --git a/content/qspin/xxz-heisenberg-model/meta.json b/content/qspin/xxz-heisenberg-model/meta.json index eb452143..ee497b5f 100644 --- a/content/qspin/xxz-heisenberg-model/meta.json +++ b/content/qspin/xxz-heisenberg-model/meta.json @@ -1,14 +1,18 @@ { "abstract": null, "authors": [ - "Diego Guala", - "Utkarsh Azad" + { + "name": "Diego Guala" + }, + { + "name": "Utkarsh Azad" + } ], "citation": { "$path": "citation.txt" }, "license": "[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/)", - "sourceCodeUrl": null, + "sourceCodeUrl": "https://github.com/PennyLaneAI/DatasetsSource", "tags": [ "Spin Systems", "Xanadu", @@ -27,4 +31,4 @@ ], "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" -} +} \ No newline at end of file diff --git a/lib/dsets/app.py b/lib/dsets/app.py index 5440416c..ad049c5b 100644 --- a/lib/dsets/app.py +++ b/lib/dsets/app.py @@ -3,7 +3,7 @@ import webbrowser from datetime import datetime from pathlib import Path -from typing import Annotated, Optional +from typing import Annotated import inflection import typer @@ -13,6 +13,7 @@ from dsets.lib import ( auth, bibtex, + deploy, device_auth, doctree, json_fmt, @@ -21,7 +22,7 @@ progress, s3, ) -from dsets.schemas import fields +from dsets.schemas import AuthorName, fields from dsets.settings import CLIContext, Settings from .builder import AssetLoader, compile_dataset_build @@ -197,7 +198,7 @@ def add(dataset_file: Path, class_slug: Annotated[str, typer.Option(prompt=True) fields.validate(fields.Slug, family_slug) family_doc = ctx.content_dir / class_slug / family_slug / "dataset.json" - today = str(datetime.now().date()) + today = datetime.now().date() if family_doc.exists(): family = schemas.DatasetFamily.from_os_path(content_doctree, family_doc) @@ -241,7 +242,7 @@ def add(dataset_file: Path, class_slug: Annotated[str, typer.Option(prompt=True) citation=doctree.Reference[fields.BibtexStr](path="citation.txt"), using_this_dataset=doctree.Reference[str](path="using_this_dataset.md"), license="[CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/deed.en)", - authors=authors, + authors=[AuthorName(name=name) for name in authors], date_of_last_modification=today, date_of_publication=today, ) @@ -313,44 +314,24 @@ def upload_assets(): @app.command(name="deploy-build") -def deploy_build( - env: str, - tags: Annotated[Optional[list[str]], typer.Argument(help="Extra tags")] = None, -): - """Deploy datasets-build.json to S3. - Args: - env: Targeted environment, e.g 'dev', 'staging', 'prod'. - tags: Extra tags for deployment - """ +def deploy_build(): + """Deploy datasets-build.json to the datasets service.""" ctx = CLIContext() - env = env.strip() - tagset: set[str] = set(tag.strip() for tag in tags) if tags else set() - tagset.add(ctx.commit_sha(short=True)) - - if (short_sha := ctx.commit_sha(short=True)) not in tagset: - tagset.add(short_sha) - - bucket = ctx.settings.bucket_name - build_key_prefix = ctx.settings.bucket_prefix_build - build_file_key = str(build_key_prefix / "datasets-build.json") - - metadata = {"commit_sha": ctx.commit_sha(), "env": "env", "tags": list(tagset)} - - ctx.s3_client.upload_file( - Bucket=bucket, - Key=build_file_key, - Filename=str(ctx.build_dir / "datasets-build.json"), - ExtraArgs={ - "ContentType": "application/json", - "Metadata": { - ctx.settings.datasets_build_s3_metadata_key: json.dumps(metadata) - }, - }, - ) - - msg.structured_print( - "Deployed build", bucket=bucket, key=build_file_key, tags=tagset - ) + short_sha = ctx.commit_sha(short=True) + build_path = ctx.build_dir / "datasets-build.json" + + if (admin_url := ctx.settings.datasets_admin_api_url) is not None: + deploy.deploy_datasets_build(admin_url, build_path, commit_sha=short_sha) + msg.structured_print( + "Deployed build to new datasets service", + commmit_sha=short_sha, + url=admin_url, + ) + else: + msg.structured_print( + "Environment variable 'DATASETS_ADMIN_API_URL' is unset," " cannot deploy." + ) + typer.Exit(1) @app.command(name="format") diff --git a/lib/dsets/builder/datasets_build.py b/lib/dsets/builder/datasets_build.py index 79a211dd..49763364 100644 --- a/lib/dsets/builder/datasets_build.py +++ b/lib/dsets/builder/datasets_build.py @@ -10,6 +10,7 @@ from dsets.schemas import DatasetClass, DatasetCollection, DatasetFamily from .assets import AssetLoader +from .parameters import build_parameter_tree class DatasetBuild(BaseModel, CamelCaseMixin): @@ -23,6 +24,7 @@ class DatasetBuild(BaseModel, CamelCaseMixin): dataset_classes: dict[str, DatasetClass] dataset_families: dict[str, DatasetFamily] dataset_collections: dict[str, DatasetCollection] + tags: list[str] def compile_dataset_build( @@ -50,6 +52,7 @@ def compile_dataset_build( dataset_classes: dict[str, DatasetClass] = {} dataset_families: dict[str, DatasetFamily] = {} dataset_collections: dict[str, DatasetCollection] = {} + tagset = set() for dataset_json_path in content_dir.rglob("**/dataset.json"): family = DatasetFamily.from_os_path( @@ -61,6 +64,9 @@ def compile_dataset_build( f"DatasetFamily with slug '{family.slug}' already exists" ) + for tag in family.meta.tags: + tagset.add(tag) + class_ = typing.cast(DatasetClass, family.class_) if not (existing_type := dataset_classes.get(class_.slug)): dataset_classes[class_.slug] = class_ @@ -81,6 +87,7 @@ def compile_dataset_build( f"Duplicate 'DatasetCollection' definition on family '{family.slug}'" ) + family.parameter_tree = build_parameter_tree(family) dataset_families[family.slug] = family asset_loader = AssetLoader(build_dir, asset_destination_url_prefix) @@ -92,6 +99,7 @@ def compile_dataset_build( dataset_classes=dataset_classes, dataset_families=dataset_families, dataset_collections=dataset_collections, + tags=sorted(tagset), ).model_dump( mode="json", by_alias=True, diff --git a/lib/dsets/builder/parameters.py b/lib/dsets/builder/parameters.py new file mode 100644 index 00000000..b57cdb92 --- /dev/null +++ b/lib/dsets/builder/parameters.py @@ -0,0 +1,33 @@ +from dsets.schemas import Dataset, DatasetFamily, DatasetParameterNode + + +def build_parameter_tree(family: DatasetFamily): + partial = family.parameter_tree + if partial is None: + partial = DatasetParameterNode(next={}) + + if not family.class_.parameter_list: + return partial + + parameter_names = [parameter.name for parameter in family.class_.parameter_list] + + for dataset in family.data: + _build_parameter_tree_dataset(parameter_names, dataset, partial) + + return partial + + +def _build_parameter_tree_dataset( + parameter_names: list[str], dataset: Dataset, root: DatasetParameterNode +): + curr = root + values = [dataset.parameters[name] for name in parameter_names] + + for value in values[:-1]: + if (next := curr["next"].get(value)) is None: + next = DatasetParameterNode(next={}) + curr["next"][value] = next + + curr = next + + curr["next"][values[-1]] = None diff --git a/lib/dsets/lib/deploy.py b/lib/dsets/lib/deploy.py new file mode 100644 index 00000000..fb9e8e85 --- /dev/null +++ b/lib/dsets/lib/deploy.py @@ -0,0 +1,36 @@ +import json +from pathlib import Path + +import requests +import requests.exceptions +from requests_auth_aws_sigv4 import AWSSigV4 + + +def deploy_datasets_build( + datasets_admin_api_url: str, build_path: Path, commit_sha: str +) -> None: + """Deploy datasets build to new datasets service using the admin endpoint. + + Args: + datasets_admin_api_url: URL of the datasets admin API + build_path: Path to datasets-build.json + tags: Extra tags for the build + + Raises: + requests.exceptions.RequestException: If the request returns a non-200 status code + """ + auth = AWSSigV4( + "execute-api", + ) + + with open(build_path, "r") as f: + build = json.load(f) + + resp = requests.put( + f"{datasets_admin_api_url}/build", + json={"commitSha": commit_sha, "build": build}, + auth=auth, + ) + if resp.status_code != 200: + raise ValueError(resp.content) + resp.raise_for_status() diff --git a/lib/dsets/schemas/__init__.py b/lib/dsets/schemas/__init__.py index 87ec12a8..841504f1 100644 --- a/lib/dsets/schemas/__init__.py +++ b/lib/dsets/schemas/__init__.py @@ -1,13 +1,23 @@ +from .author import Author, AuthorHandle, AuthorName from .dataset import Dataset from .dataset_class import DatasetAttribute, DatasetClass, DatasetParameter from .dataset_collection import DatasetCollection -from .dataset_family import DatasetFamily, DatasetFamilyMeta, DatasetFeature +from .dataset_family import ( + DatasetFamily, + DatasetFamilyMeta, + DatasetFeature, + DatasetParameterNode, +) __all__ = [ + "Author", + "AuthorHandle", + "AuthorName", "Dataset", "DatasetAttribute", "DatasetCollection", "DatasetParameter", + "DatasetParameterNode", "DatasetClass", "DatasetFamily", "DatasetFamilyMeta", diff --git a/lib/dsets/schemas/author.py b/lib/dsets/schemas/author.py new file mode 100644 index 00000000..54a99212 --- /dev/null +++ b/lib/dsets/schemas/author.py @@ -0,0 +1,28 @@ +from pydantic import BaseModel, ConfigDict + + +class AuthorHandle(BaseModel): + """Model for dataset authors represented by their PennyLane.ai username. + + Attributes: + username: Username of the PennyLane.ai profile of the author + """ + + model_config = ConfigDict(extra="forbid") + + username: str + + +class AuthorName(BaseModel): + """Model for dataset authors represented by their name. + + Attributes: + name: Name of the author + """ + + model_config = ConfigDict(extra="forbid") + + name: str + + +Author = AuthorHandle | AuthorName diff --git a/lib/dsets/schemas/dataset_family.py b/lib/dsets/schemas/dataset_family.py index 335edc93..ea2e4c95 100644 --- a/lib/dsets/schemas/dataset_family.py +++ b/lib/dsets/schemas/dataset_family.py @@ -2,10 +2,12 @@ from typing import Annotated, Any, Literal from pydantic import Field +from typing_extensions import NotRequired, TypedDict from dsets.lib.doctree import Asset, Document, Ref from dsets.lib.pydantic_util import CamelCaseMixin +from .author import Author from .dataset import Dataset from .dataset_class import DatasetClass from .dataset_collection import DatasetCollection @@ -24,7 +26,7 @@ class DatasetFeature(Document, CamelCaseMixin): slug: Slug title: str - type_: Annotated[Literal["DATA", "SAMPLES"], Field(alias="type")] = "DATA" + type: Literal["DATA", "SAMPLES"] = "DATA" content: Ref[str] @@ -51,7 +53,7 @@ class DatasetFamilyMeta(Document, CamelCaseMixin): """ abstract: Ref[str] | None = None - authors: list[str] + authors: list[Author] citation: Ref[BibtexStr] changelog: list[str] = [] description: str @@ -69,6 +71,13 @@ class DatasetFamilyMeta(Document, CamelCaseMixin): extra: dict[str, Any] = {} +class DatasetParameterNode(TypedDict): + """Model for the parameter defaults map of a dataset family.""" + + default: NotRequired[str | None] + next: dict[str | None, "DatasetParameterNode | None"] + + class DatasetFamily(Document, CamelCaseMixin): """Model for dataset family, which may include one or more Pennylane dataset files. @@ -91,5 +100,6 @@ class DatasetFamily(Document, CamelCaseMixin): download_name: str features: list[DatasetFeature] = [] meta: Ref[DatasetFamilyMeta] + parameter_tree: DatasetParameterNode | None = None extra: dict[str, Any] = {} diff --git a/lib/dsets/settings.py b/lib/dsets/settings.py index 9ac19483..42c29509 100644 --- a/lib/dsets/settings.py +++ b/lib/dsets/settings.py @@ -12,6 +12,8 @@ class Settings(BaseSettings): """Global settings for pennylane-datasets.""" + datasets_admin_api_url: str | None = None + bucket_public_domain: str = "datasets.cloud.pennylane.ai" bucket_name: str = "swc-dev-pennylane-datasets" diff --git a/lib/tests/dsets/unit/schemas/test_dataset_family.py b/lib/tests/dsets/unit/schemas/test_dataset_family.py index 06794cff..2625a628 100644 --- a/lib/tests/dsets/unit/schemas/test_dataset_family.py +++ b/lib/tests/dsets/unit/schemas/test_dataset_family.py @@ -3,6 +3,8 @@ from dsets.lib.doctree import Reference from dsets.schemas import ( + AuthorHandle, + AuthorName, Dataset, DatasetAttribute, DatasetClass, @@ -25,7 +27,8 @@ class TestDatasetFamily: "qchem" ], "authors": [ - "Author 1" + {"name": "Author 1"}, + {"username": "author2"} ], "changelog": ["Initial release"], "abstract": "Abstract...", @@ -128,7 +131,8 @@ def test_validate_json(self): meta = family.meta assert meta.description == "Description for H2 Molecule." assert meta.title == "H2 Molecule" - assert meta.authors == ["Author 1"] + assert meta.authors[0] == AuthorName(name="Author 1") + assert meta.authors[1] == AuthorHandle(username="author2") assert meta.abstract == "Abstract..." assert meta.using_this_dataset == Reference(path="about.md") assert meta.citation == Reference(path="citation.txt") diff --git a/lib/tests/support/content/foo/dataset.json b/lib/tests/support/content/foo/dataset.json index 06f6ad78..0a0e888c 100644 --- a/lib/tests/support/content/foo/dataset.json +++ b/lib/tests/support/content/foo/dataset.json @@ -26,7 +26,10 @@ ], "data": [ { - "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/foo/thing.h5" + "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/foo/thing.h5", + "parameters": { + "number": "2" + } } ] } diff --git a/lib/tests/support/content/foo/meta.json b/lib/tests/support/content/foo/meta.json index d6d92d5e..71ff2c7c 100644 --- a/lib/tests/support/content/foo/meta.json +++ b/lib/tests/support/content/foo/meta.json @@ -2,9 +2,9 @@ "title": "Bar", "description": "Description.", "tags": [ - "big_data", - "machine_learning", - "algorithms" + "Algorithms", + "Big Data", + "Machine Learning" ], "abstract": "Data", "citation": { @@ -13,7 +13,10 @@ "usingThisDataset": { "$path": "./using_this_dataset.md" }, - "authors": ["Author 1"], + "authors": [ + {"name": "Author 1"}, + {"username": "author2"} + ], "license": "GPL", "changelog": ["Initial release"], "heroImage": "hero_image.jpg", @@ -21,3 +24,4 @@ "dateOfLastModification": "2024-09-12", "dateOfPublication": "2024-09-11" } + diff --git a/lib/tests/support/datasets-build.json b/lib/tests/support/datasets-build.json index a24b8257..81ebd3d9 100644 --- a/lib/tests/support/datasets-build.json +++ b/lib/tests/support/datasets-build.json @@ -4,6 +4,11 @@ "https://test.datasets.com/assets/hero_image-b7b71997d36675a0c3fc760efa0d63b20b122e98.jpg", "https://test.datasets.com/assets/thumbnail-7e1d89704a12580e4c592a473e1af7a96ed79503.png" ], + "tags": [ + "Algorithms", + "Big Data", + "Machine Learning" + ], "datasetClasses": { "foo": { "name": "Foo", @@ -79,7 +84,9 @@ "data": [ { "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/foo/thing.h5", - "parameters": {}, + "parameters": { + "number": "2" + }, "extra": {} } ], @@ -98,18 +105,24 @@ } ], "extra": {}, + "parameterTree": { + "next": { + "2": null + } + }, 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