Molecular Reactions¶
CRBH20¶
Summary¶
Performance in predicting reaction energy barriers for the 20 reactions in the CRBH20 dataset. Barriers are computed as the energy difference between the transition state and the reactant of each reaction.
Metrics¶
MAE
Accuracy of predicted reaction barriers.
For each of the 20 reactions, the barrier is calculated from single point energies of the reactant and transition state structures. The mean absolute error against the reference barriers is reported in kcal/mol.
Computational cost¶
Low: tests involve single point calculations on 40 small molecular structures, and are likely to take less than a minute to run on CPU.
Data availability¶
Input structures:
Appendix B.5 of: Batatia, I. et al. A foundation model for atomistic materials chemistry. arXiv:2401.00096. https://doi.org/10.48550/arXiv.2401.00096
Reference data:
Same as input data
DFT (r2SCAN)