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Add orb-v3-direct-inf-omat model#739

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ElliottKasoar merged 1 commit into
ddmms:mainfrom
ellalbolland:add-orb-v3-direct-model
Jul 24, 2026
Merged

Add orb-v3-direct-inf-omat model#739
ElliottKasoar merged 1 commit into
ddmms:mainfrom
ellalbolland:add-orb-v3-direct-model

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PR author must check the checkboxes below when creating the PR.

  • I've confirmed the contribution guidelines.
  • I have reviewed and understand all AI-generated code in this PR.
  • I have added human-written tests for the new logic.
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  • I have disclosed significant AI tool usage in the PR description.

Summary

ORB-v3 in its direct (non-conservative) configuration, predicting forces directly rather than as the gradient of an energy. Added as a non-conservative control for the physicality benchmarks.

Model Reference

orb-models: https://github.com/orbital-materials/orb-models
Checkpoint: orb-v3-direct-inf-omat (https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v3/orb-v3-direct-inf-omat-20250404.ckpt)

Linked issue

Resolves #738

Progress

  • Model configuration
  • Documentation

Testing

Loads and runs a force evaluation via ml_peg. Non-conservative behaviour confirmed with the Jacobian Symmetry benchmark (PR #713): lambda ~0.006 vs ~1e-6 for the conservative orb-v3-consv-inf-omat.

@ElliottKasoar ElliottKasoar left a comment

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Looks good, thanks for this!

@ElliottKasoar ElliottKasoar added the new model Proposals and suggestions for new models to test label Jul 24, 2026
@ElliottKasoar
ElliottKasoar merged commit 84732c2 into ddmms:main Jul 24, 2026
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Add ORB-v3-direct (non-conservative control model)

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