sGDML: Constructing accurate and data efficient molecular force fields using machine learning

Published 2019 View Full Article

Authors

Keywords

Machine learning potential, Machine learning force field, Ab initio molecular dynamics, Path integral molecular dynamics, Coupled cluster calculations, Molecular property prediction, Quantum chemistry, Gradient domain machine learning

Journal

COMPUTER PHYSICS COMMUNICATIONS

Volume -, Issue -, Pages -

Publisher

Elsevier BV

Online

2019-03-01

DOI

10.1016/j.cpc.2019.02.007

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