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Add MACE-MH-1 + MLP benchmark for matbench_mp_e_form#361

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mark-alence wants to merge 2 commits intomaterialsproject:mainfrom
mark-alence:add-mace-mh1-mlp-benchmark
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Add MACE-MH-1 + MLP benchmark for matbench_mp_e_form#361
mark-alence wants to merge 2 commits intomaterialsproject:mainfrom
mark-alence:add-mace-mh1-mlp-benchmark

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Summary

  • Frozen MACE-MH-1 invariant descriptors (1024d) + calculator features (19d) + Magpie composition features (132d)
  • 3-layer MLP head (256→128→1, SiLU, LayerNorm, dropout=0.1)
  • matbench_mp_e_form MAE: 0.0169 eV/atom

Method

  1. Extract mean-pooled invariant descriptors from pretrained MACE-MH-1 (mace_mp(model="mh-1", head="omat_pbe"))
  2. Extract energy, force, and atom energy statistics from MACE forward pass
  3. Extract Magpie composition features via matminer
  4. Concatenate all features (1175d total), train MLP with AdamW + CosineAnnealingLR + L1 loss for 200 epochs

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