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Published 20 hours ago • verified publisher icon materialsvirtuallab

Getting atomistic forces

Open jstoppelman opened this issue 4 years ago • 2 comments

Hello, I've trained a MEGNet model on potential energies for a crystal system I am interested in and it seems to be working very well. I was curious whether you could obtain per atom forces from the model in order to run a molecular dynamics trajectory using ASE, similar to SchNetPack models. https://pubs.acs.org/doi/10.1021/acs.jctc.8b00908 Has this been tried before with MEGNet?

jstoppelman avatar Sep 21 '20 20:09 jstoppelman

We are currently working on this. It will involve some architectural changes. Please stay tuned.

chc273 avatar Sep 21 '20 21:09 chc273

@jstoppelman https://arxiv.org/pdf/2012.02920.pdf Not from our group, but the force and stress results using megnet are pretty good.

chc273 avatar Dec 08 '20 18:12 chc273