pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron

Citation

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}
}

SpgFit

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}
}