Add NCIA_IHB100x10 benchmark #230
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kuryla
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ElliottKasoar
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As with other NCIA tests, we may want a density plot, since there are around 1000 structures per model. It also seems that UMA does particularly badly (in green, vs Orb-omat/mace-mp-0a all much more clustered) 
Is this expected/consistent with results you've found, @kuryla? |
This was referenced Feb 1, 2026
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Summary
NCIAtlas IHB100x10 benchmark for ionic hydrogen bonds.
Journal of Chemical Theory and Computation 2020 16 (4), 2355-2368.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, UMA-S-1P1-OMOL, ORBMOL
New decorators/callbacks