Last-layer prediction rigidity (LLPR)-based uncertainty quantification for MACE#601

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SanggyuChong wants to merge 11 commits intoACEsuit:developfrom SanggyuChong:LLPR_universal

+557-1

Commits on Sep 23, 2024

bug fix for huber mask

SanggyuChong
authored and
frostedoyster
committed
make calibration tool available

SanggyuChong
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frostedoyster
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update gitignore

SanggyuChong
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frostedoyster
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Comments and correct huber_delta
frostedoyster
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bug fix for aggregation call

SanggyuChong
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frostedoyster
committed
fix bug + make energy also conditional in covariance calculation

SanggyuChong
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frostedoyster
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fix ll feat aggregation routine

SanggyuChong
authored and
frostedoyster
committed
Allow computation of force/stress/virial uncertainties
frostedoyster
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Run the original model inside the wrapper
frostedoyster
committed

Commits on Sep 24, 2024

bug fix after rebase -- call needed types and new utility functions
SanggyuChong
committed

Commits on Oct 24, 2024

Merge remote-tracking branch 'origin/develop' into LLPR_universal
SanggyuChong
committed