SchNetPack: A Deep Learning Toolbox For Atomistic Systems

SchNetPack is a toolbox for the development and application of deep neural networks that predict potential energy surfaces and other quantum-chemical properties of molecules and materials. It contains basic building blocks of atomistic neural networks, manages their training, and provides simple acc...

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Vydané v:	Journal of chemical theory and computation Ročník 15; číslo 1; s. 448
Hlavní autori:	Schütt, K T, Kessel, P, Gastegger, M, Nicoli, K A, Tkatchenko, A, Müller, K-R
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 08.01.2019
ISSN:	1549-9626, 1549-9626
On-line prístup:	Zistit podrobnosti o prístupe
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