Add an O(3)-symmetrized atomistic model wrapper - #294
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Summary
Adds
metatomic.torch.symmetrized_model: wrap an exportedAtomisticModeltoaverage its predictions over O(3) with a finite rotation quadrature, and to
measure how far the underlying model is from being equivariant.
Everything is selected through regular output requests:
<name>o3::variance::<name>o3::character_projection::<name>SymmetrizedModel.wrap()returns a regular exportableAtomisticModel(metadata, capabilities, neighbor lists, and custom inputs are carried over),
so the wrapped model can be used anywhere the original could, including
TorchScript export.
The conventions (quadrature, variance definition, irrep bookkeeping in
TensorMap keys) are documented in
docs/src/torch/reference/symmetrized-model.rst.Limitations
should be checked by increasing
max_o3_lambda_grid;returned values works).
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