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

Chmiela, Stefan ; Sauceda, Huziel E. ; Poltavsky, Igor ; Müller, Klaus-Robert ; Tkatchenko, Alexandre

Computer physics communications, 2019-07, Vol.240, p.38-45 [Periódico revisado por pares]

Elsevier B.V

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