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

出版年份 2019 全文链接

标题

作者

关键词

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

出版物

COMPUTER PHYSICS COMMUNICATIONS

Volume -, Issue -, Pages -

出版商

Elsevier BV

发表日期

2019-03-01

DOI

10.1016/j.cpc.2019.02.007

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