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v0.1.3

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@chrbrunk chrbrunk released this 14 Aug 17:01
· 9 commits to main since this release

This version includes the following changes:

  • Adding two new options to our MACE implementation (see MaceConfig, these features
    should be considered in beta state for now):

    • gate_nodes: bool to apply a scalar node gating after the power expansion
      layer,
    • species_embedding_dim: int | None to optionally encode pairwise node
      species of edges in the convolution block.

    Making use of these options may improve
    inference speed at similar accuracy.

  • Fixing a bug where stress predictions would override energy and force predictions
    to None when predict_stress = True. Note that stress computations
    should not be considered reliable for now, and will be fixed in an upcoming
    release.