Article (Scientific journals)
SchNetPack: A Deep Learning Toolbox For Atomistic Systems
Schütt, Kristof; Kessel, Pan; Gastegger, Michael et al.
2019In Journal of Chemical Theory and Computation, 15, p. 448-455
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Abstract :
[en] 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 access to common benchmark datasets. This allows for an easy implementation and evaluation of new models. For now, SchNetPack includes implementations of (weighted) atom-centered symmetry functions and the deep tensor neural network SchNet, as well as ready-to-use scripts that allow one to train these models on molecule and material datasets. Based on the PyTorch deep learning framework, SchNetPack allows one to efficiently apply the neural networks to large datasets with millions of reference calculations, as well as parallelize the model across multiple GPUs. Finally, SchNetPack provides an interface to the Atomic Simulation Environment in order to make trained models easily accessible to researchers that are not yet familiar with neural networks.
Disciplines :
Physics
Author, co-author :
Schütt, Kristof
Kessel, Pan
Gastegger, Michael
Nicoli, Kim
Tkatchenko, Alexandre ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Mülller, Klaus-Robert
External co-authors :
yes
Language :
English
Title :
SchNetPack: A Deep Learning Toolbox For Atomistic Systems
Publication date :
01 November 2019
Journal title :
Journal of Chemical Theory and Computation
ISSN :
1549-9618
eISSN :
1549-9626
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
15
Pages :
448-455
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
Computational Sciences
Available on ORBilu :
since 31 October 2019

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