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QG-phy authored Jan 8, 2024
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Expand Up @@ -4,7 +4,7 @@ The following files are the central input files for DeePTB. Before executing the

## Inputs
### Data
The dataset of one structure is recommended to prepare in the following format:
The dataset of one structure is recommended to be prepared in the following format:
```
data/
-- set.x
Expand All @@ -13,7 +13,7 @@ data/
-- -- xdat.traj # ase trajectory file with num_frame
-- -- bandinfo.json # defining the training objective of this bandstructure
```
One should prepare the **atomic structures** and **electronic band structures**. The **atomic structures** data is in ASE trade binary format, where each structure is stored using an **Atom** class defined in ASE package. The **band structures** data contains the kpoints list and eigenvalues in the binary format of npy. The shape of kpoints data is **[num_kpoint,3]** and eigenvalues is **[num_frame,nk,nbands]**. nsnaps is the number of snapshots, nk is the number of kpoints and nbands is the number of bands.
One should prepare the **atomic structures** and **electronic band structures**. The **atomic structures** data is in ASE trajectory binary format, where each structure is stored using an **Atom** class defined in ASE package. The **band structures** data contains the kpoints list and eigenvalues in the binary format of npy. The shape of kpoints data is **[num_kpoint,3]** and eigenvalues is **[num_frame,nk,nbands]**. nsnaps is the number of snapshots, nk is the number of kpoints and nbands is the number of bands.

### Bandinfo

Expand All @@ -29,7 +29,7 @@ The **bandinfo.json** file looks like this:
"weight": [1] # optional, indicating the weight for each band separately
}
```
**note:** The `0` energy point is located at the lowest energy eigenvalues of the data files, to generalize bandstructure data compute by different DFT packages.
**note:** The `0` energy point is located at the lowest energy eigenvalues of the data files, to generalize bandstructure data computed by different DFT packages.


### Input.json
Expand All @@ -38,7 +38,7 @@ The **bandinfo.json** file looks like this:
dptb config <generated input config path> [-full]
```
The template config file will be generated at the path `./input.json`.
For the full document about the input parameters, we refer to the detail [document](https://deeptb.readthedocs.io/en/latest). For now, we only need to consider a few vital parameters that can setup the training:
For the full document about the input parameters, we refer to the detail [document](https://deeptb.readthedocs.io/en/latest). For now, we only need to consider a few vital parameters that can set the training:

```json
"common_options": {
Expand Down Expand Up @@ -137,4 +137,4 @@ Please see the template config file in `examples/hBN/run/`, and the running comm
dptb run [-sk] <run config> [[-o] <output directory>] -i <nnsk/dptb checkpoint path> [[-crt] <nnsk checkpoint path>]
```

For detailed documents, please see our [Document page](https://deeptb.readthedocs.io/en/latest).
For detailed documents, please see our [Document page](https://deeptb.readthedocs.io/en/latest).

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