GSCDB137 (GitHub) is the Gold-Standard Chemical Database, a comprehensive benchmark of 137 datasets (8,377 entries) covering main-group and transition-metal reaction energies, barrier heights, non-covalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to current best references. MAE units: energy subsets in kcal/mol, dipole moments (Dip146) in Debye, polarizabilities (Pol130) in Bohr3, and frequencies (HR46, T144) in cm−1. Category-level and overall scores are the mean normalized error ratio (NER), computed as the average of MAE/standard error across all subsets in each category. See all GSCDB137 results.
| Name | Benchmarked By | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| AIMNet2 (ωB97M-D3, new) | 4.76 | 146.37 | 667.13 | 2.28 | 4.67 | 8.52 | 4.26 | 17.24 | 56 | ||
| UMA Small 1.2 (OMol task) | 1.22 | 66.51 | 579.14 | 1.34 | 1.46 | 1.41 | 1.20 | 1.35 | 17.82 | 46 | |
| OrbMol (Orb-v3 Conservative OMol) | 1.58 | 137.65 | 579.14 | 1.03 | 1.47 | 10.92 | 19.42 | 7.31 | 23.32 |