Validate schnet family of NNPs

choderalab / modelforge

Infrastructure to implement and train NNPs

https://modelforge.readthedocs.io/en/latest/

MIT License

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Closed wiederm closed 4 months ago

wiederm commented 5 months ago

This PR validates the implementation of the Schnet family of potentials (SchNET and PaiNN) against its original implementation.

Notable points that this PR has either accomplished or will accomplish.