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Summary

• Input data: CRBH20 (Chemical Reaction Barrier Heights 20), a set of 20 molecular geometries of reactants and their transition states (cycloreversion of heterocyclic rings).
• Calculations: predicted reactant and transition state energies using 6 foundation models (mace-mp-0a, mace-mp-0b3, mace-mpa-0, mace-omat-0, mace-matpes-r2scan, orb-v3-consv-inf-omat, pet-mad), along with the reaction barrier height (difference between transition state and reactant energies).
• Analysis: compare the 6 models' predicted reaction barrier heights against r2SCAN DFT reference barrier heights, metric for each model is its MAE over the 20 systems.

Linked issue

Resolves 1 issue.

Resolves #291

Progress

• Calculations
• Analysis
• Application
• Documentation

Testing

• mace-mp-0a, mace-mp-0b3, mace-mpa-0, mace-omat-0, mace-matpes-r2scan, orb-v3-consv-inf-omat, pet-mad

New decorators/callbacks