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Graph data structure update and inframe batchlization #44

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Graph data structure update and inframe batchlization #44

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floatingCatty
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@floatingCatty floatingCatty commented Nov 3, 2023 •
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  1. Add graph data structure from NequIP, adapt to generalize edge feature/ eigenvalues/ kpoints data
  2. Add graph network class from NequIP
  3. Implementing e3 hamiltonian constructor module and its interfaces with SKTB rotation.
  4. Implementing indexmap for e3 module, which is for later usage.

@QG-phy QG-phy added the Feature Request New feature or request label Nov 9, 2023
QG-phy
QG-phy reviewed Jan 14, 2024
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QG-phy
QG-phy reviewed Jan 14, 2024
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floatingCatty and others added 2 commits January 18, 2024 14:14
@floatingCatty
update new embedding and dependencies
2023be5
@SharpLonde
New version of E3statistics (#17)
1ea8ef4 
* new version of `E3statistics` function added in DefaultDataset.

* fix bug in dealing with scalars in `E3statistics`

* add "decay" option in E3statistics to return edge length dependence

* fix bug in getting rmes when doing stat & update argcheck
QG-phy
QG-phy reviewed Jan 18, 2024
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QG-phy reviewed Jan 18, 2024
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QG-phy reviewed Jan 22, 2024
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@QG-phy QG-phy closed this Feb 2, 2024
@floatingCatty floatingCatty deleted the data_nequip branch March 28, 2024 10:51
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@floatingCatty @QG-phy @SharpLonde