README.md

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}
}

ASSYST

If you use the ASSYST utility, please cite this paper

Marvin Poul, Liam Huber, Jörg Neugebauer, Automated Generation of Structure Datasets for Machine Learning Potentials and Alloys, 12 August 2024, PREPRINT (Version 1) available at Research Square [https://doi.org/10.21203/rs.3.rs-4732459/v1]