Fitting machine learning interatomic potentials with pyiron
If you use this software in your research, please cite this paper
@article{menon2024electrons,
title={From electrons to phase diagrams with classical and machine learning potentials: automated workflows for
materials science with pyiron},
author={Menon, Sarath and Lysogorskiy, Yury and Knoll, Alexander LM and Leimeroth, Niklas and Poul, Marvin and
Qamar, Minaam and Janssen, Jan and Mrovec, Matous and Rohrer, Jochen and Albe, Karsten and others},
journal={arXiv preprint arXiv:2403.05724},
year={2024}
}
If you use the SpgFit
utility, please cite this
paper
@article{poul2023systematic,
title={Systematic atomic structure datasets for machine learning potentials: Application to defects in magnesium},
author={Poul, Marvin and Huber, Liam and Bitzek, Erik and Neugebauer, J{\"o}rg},
journal={Physical Review B},
volume={107},
number={10},
pages={104103},
year={2023},
publisher={APS}
}