Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes.

Gastegger, Michael; Kauffmann, Clemens; Behler, Jörg; Marquetand, Philipp

Gastegger, Michael; Kauffmann, Clemens; Behler, Jörg; Marquetand, Philipp.

Afiliação

Gastegger M; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna, Austria.
Kauffmann C; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna, Austria.
Behler J; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum, Germany.
Marquetand P; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, Vienna, Austria.

J Chem Phys ; 144(19): 194110, 2016 May 21.

Article em En | MEDLINE | ID: mdl-27208939

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article