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SchNetPack 2.0: A neural network toolbox for atomistic machine learning

Kristof T. Schütt
Stefaan S.P. Hessmann
Niklas W.A. Gebauer
Jonas Lederer
Michael Gastegger

December 11 , 2022

SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural networks as well as a PyTorch implementation of molecular dynamics. An optional integration with PyTorch Lightning and the Hydra configuration framework powers a flexible command-line interface. This makes SchNetPack 2.0 easily extendable with custom code and ready for complex training task such as generation of 3d molecular structures.