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Fix edge_rot_mat #895

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Fix edge_rot_mat #895

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@misko misko commented Oct 25, 2024

We currently rotate edges to align with the y-axis, leaving one degree of freedom (rotation about this axis).
The ensure equivariance we randomly sample a direction along this degree of freedom. However in the current implementation it is not a uniform circular distribution, but instead biased by edges of a cube.
This corrects the issue and also speeds up the computation.

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codecov bot commented Oct 25, 2024

Codecov Report

Attention: Patch coverage is 97.05882% with 1 line in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
src/fairchem/core/models/escn/edge_rot_mat.py 96.29% 1 Missing ⚠️
Files with missing lines Coverage Δ
...airchem/core/models/equiformer_v2/equiformer_v2.py 80.40% <100.00%> (-0.16%) ⬇️
...e/models/equiformer_v2/equiformer_v2_deprecated.py 91.07% <100.00%> (-0.08%) ⬇️
src/fairchem/core/models/escn/escn.py 96.05% <100.00%> (+0.40%) ⬆️
src/fairchem/core/models/escn/edge_rot_mat.py 96.29% <96.29%> (ø)

... and 1 file with indirect coverage changes

@misko misko added enhancement New feature or request minor Minor version release labels Oct 28, 2024
@misko misko changed the title add option for new edge rot mat Fix and speedup edge_rot_mat Oct 28, 2024
@misko misko requested a review from rayg1234 October 28, 2024 02:04
@misko misko changed the title Fix and speedup edge_rot_mat Fix edge_rot_mat Oct 29, 2024
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