A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst
Detlef W.M. Hofmann,
Liudmila Kuleshova
Acta Crystallographica Section A, Volume A79, page 132-144 - 2023
BibTex references
@Article{HK23,
author = {Hofmann, D. and Kuleshova, L.},
title = {A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst},
journal = {Acta Crystallographica Section A},
volume = {A79},
pages = {132-144},
year = {2023},
publisher = {International Union of Crystallography},
keywords = {machine learning; Gibbs energy; crystal structure analysis; force field; intermolecular interactions},
issn = {2053-2733},
doi = {10.1107/S2053273323000268},
url = {https://publications.crs4.it/pubdocs/2023/HK23},
}
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