choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Updating training script #85

Closed wiederm closed 3 months ago

wiederm commented 3 months ago

Description

This PR prepares modelforge with the infrastructure to effortless train the implemented neural network potentials with a single training script using pytorch-lightning.

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