SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

Machine-learned force fields combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current machine-learned force fields typically ignore electronic degrees of freedom, such as the total charge or spin state, and assume chemical locality, which is proble...

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Detalles Bibliográficos
Autores principales: Unke, Oliver T., Chmiela, Stefan, Gastegger, Michael, Schütt, Kristof T., Sauceda, Huziel E., Müller, Klaus-Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671403/
https://www.ncbi.nlm.nih.gov/pubmed/34907176
http://dx.doi.org/10.1038/s41467-021-27504-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671403/
https://www.ncbi.nlm.nih.gov/pubmed/34907176
http://dx.doi.org/10.1038/s41467-021-27504-0

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