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Expand Up @@ -23,12 +23,38 @@ For further details on combining phono3py calculations with pypolymlp, refer to
An example of its usage can be found in the `example/NaCl-pypolymlp` directory
in the distribution from GitHub or PyPI.

## Citation of pypolymlp

"Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems", A. Seko, J. Appl. Phys. **133**, 011101 (2023).

```
@article{pypolymlp,
author = {Seko, Atsuto},
title = "{"Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems"}",
journal = {J. Appl. Phys.},
volume = {133},
number = {1},
pages = {011101},
year = {2023},
month = {01},
}
```

## Requirements

- [pypolymlp](https://github.com/sekocha/pypolymlp)

For linux (x86-64), a compiled package of pypolymlp can be installed via
conda-forge (recommended). Otherwise, pypolymlp can be installed from
source-code.

- [symfc](https://github.com/symfc/symfc)

## Workflow
Installed via pip, conda-forge, or source code.

## How to calculate

### Workflow

1. Generate random displacements in supercells. Use {ref}`--rd
<random_displacements_option>` option.
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