assyst 0.5.0

Reference implentation of the Automated Small Symmetric Structure Training method.

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.

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}
}