v0.1.3
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: boolto apply a scalar node gating after the power expansion
layer,species_embedding_dim: int | Noneto 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
toNonewhenpredict_stress = True. Note that stress computations
should not be considered reliable for now, and will be fixed in an upcoming
release.