Ani1x - Githubissues

ORNL / HydraGNN

Distributed PyTorch implementation of multi-headed graph convolutional neural networks

BSD 3-Clause "New" or "Revised" License

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Closed allaffa closed 3 months ago

allaffa commented 3 months ago

In this PR, I did the following:

added option to normalize the potential energy by the number of atoms in OC2020, OC2022, MPTrj examples
removed useless arguments from MPTrj example
added ANI1x as additional example
added option to normalize the potential energy for ANI1x example