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compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al… #114

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@bdecost bdecost commented Jun 13, 2023

this PR addresses autograd forces in ALIGNNAtomWise, in light of discussion at #113

  • moves autograd toggle on relative displacement vectors to the start of ALIGNNAtomWise.forward
  • re-computes bond angle cosines inside ALIGNNAtomWise.forward to make sure angle terms are definitely included in the autograd trace

…l interactions are included in the autograd trace.
bdecost added 3 commits August 9, 2023 11:22
…l interactions are included in the autograd trace.
Merge branch 'angle-forces' of github.com:usnistgov/alignn into angle-forces
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knc6 commented Aug 11, 2023

Hi @bdecost

Currently, I am testing the on the fly line graph option. We can make it as default soon if it works out.

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