Benchmarking CRBH20 (Chemical Reaction Barrier Heights) dataset against DFT

[Quantumplations]

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.

Interactive features

Dash application (similar to X23 example in adding_benchmark.ipynb)

Category

Molecular

Data availability

CRBH20 dataset (see Table S7 in Appendix A.5: https://arxiv.org/pdf/2401.00096)

Computational cost

Low (few seconds on CPU)

Additional context

[alinelena]

we may need a more descriptive name