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Fix relaxations for FAENet and add EquiformerV2 model #57

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Merged
merged 123 commits into from
Jul 7, 2024

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Ramlaoui
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Two new features were added here because they were simultaneously being tested:

  • Possibility to run relaxations on any FAENet S2EF model
  • EquiformerV2 model is now available from the original ocp repository, and it is also possible to run relaxations on the model

A continue_from_dir.sh script was added to the scripts folder to run these relaxations, here is how we can for example run relaxations on FAENet:

./scripts/continue_from_dir.sh $S2EF_JOBID run-relaxations faenet-is2re-all

@Ramlaoui
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Update the branch to add:

  • Ewald summation on three models: FAENet, SchNet and DimeNet++
  • Merge with parts of the untrained cano updates
  • Fine-tuning and transfer learning of models

@Ramlaoui Ramlaoui merged commit 442be83 into not_only_faenet Jul 7, 2024
@Ramlaoui
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Ramlaoui commented Jul 7, 2024

Tests pass (except for qm7x which were not working on main branch as well) and canonicalization is also compatible with old frame_averaging arguments

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