MBX: A many-body energy and force calculator for data-driven many-body simulations.

Riera, Marc; Knight, Christopher; Bull-Vulpe, Ethan F; Zhu, Xuanyu; Agnew, Henry; Smith, Daniel G A; Simmonett, Andrew C; Paesani, Francesco.

Riera M; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
Knight C; Argonne National Laboratory, Computational Science Division, Lemont, Illinois 60439, USA.
Bull-Vulpe EF; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
Zhu X; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
Agnew H; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
Simmonett AC; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, USA.
Paesani F; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.

J Chem Phys ; 159(5)2023 Aug 07.

Article en En | MEDLINE | ID: mdl-37526156

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2023 Tipo del documento: Article