Qm7x check forces - 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 weeks ago

allaffa commented 1 month ago

Check on value of L2-norm of force tensors added to filter out atomistic structures that are not feasible.