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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

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Ep/qmml #666

Closed epens94 closed 1 month ago

epens94 commented 1 month ago

Contains changes to work with QCML Dataset

First Draft of QCML Dataclass
Inclusion of adaptive loss function
Inclusion of Bernstein and PhysNet radial basis
New Splitting class based on atom type