Metadata-Version: 2.4
Name: assyst
Version: 0.6.0
Summary: Reference implentation of the Automated Small Symmetric Structure Training method.
Author-email: Marvin Poul <pmrv@posteo.de>
Project-URL: Repository, https://github.com/eisenforschung/assyst
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: <3.13,>=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: structuretoolkit[pyxtal]==0.0.32
Requires-Dist: pyxtal<1.0.10,>=1
Requires-Dist: tqdm<5,>=4
Requires-Dist: ase<4,>=3
Requires-Dist: matplotlib<4,>=3
Requires-Dist: numpy<3,>1
Requires-Dist: pandas<3,>=2.2
Requires-Dist: matscipy<2,>=1
Provides-Extra: grace
Requires-Dist: tensorpotential<0.5.2,>=0.5.1; extra == "grace"
Provides-Extra: doc
Requires-Dist: sphinx; extra == "doc"
Requires-Dist: furo; extra == "doc"
Dynamic: license-file

[![DOI](https://zenodo.org/badge/997271420.svg)](https://doi.org/10.5281/zenodo.15744358) [![Documentation Status](https://readthedocs.org/projects/assyst/badge/?version=stable)](https://assyst.readthedocs.io/stable/?badge=stable)

# ASSYST or _Automated Small SYmmetric Structure Training_

A minimal reference implementation of ASSYST method to generate transferable training data for machine learning potentials, see also the corresponding [paper](https://doi.org/10.1038/s41524-025-01669-4).

Please use the following citation when referencing the method in your work.

```
@article{poul2025automated,
  title={Automated generation of structure datasets for machine learning potentials and alloys},
  volume={11},
  DOI={10.1038/s41524-025-01669-4},
  number={1},
  journal={npj Computational Materials},
  author={Poul, Marvin and Huber, Liam and Neugebauer, J\"org},
  year={2025},
  month={Jun}
}
```
