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Very different results moving to mace-torch==0.3.7 #59

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WardLT opened this issue Nov 8, 2024 · 2 comments

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WardLT commented Nov 8, 2024

The finetuning for MACE potentials yields very different results in MACE 0.3.7 vs 0.3.6. I'm not yet sure why

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WardLT commented Nov 8, 2024

It could be a change in the shape of the atomic energy dictionary? ACEsuit/mace@v0.3.6...v0.3.7#diff-2ce94c04c13013b923402cbfe1bbb205ed5a93aca0838ea63a0b95fb294b8145R160

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WardLT commented Jan 3, 2025 •

edited

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The issue seems to be only for training. Inference on models seems unaffected.

The energy shift calculation for 0.3.8 is -128 eV/atom and only 0.04 for 0.37. Let's look there.

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