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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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 15; no. 1; p. 448
Main Authors:	Schütt, K T, Kessel, P, Gastegger, M, Nicoli, K A, Tkatchenko, A, Müller, K-R
Format:	Journal Article
Language:	English
Published:	United States 08.01.2019
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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