Optimization is a simple test that evaluates a method's ability to optimize 25 drug-like molecules without producing imaginary frequencies. Optimizations are run using the sella optimizer, 0.01 eV/Γ fmax, and max. 250 steps. See all optimization results.
| Name | Benchmarked By | ||||
|---|---|---|---|---|---|
| AIMNet2 (ΟB97M-D3, new) | 25 | 12.88 | 21 | 0.16 | |
| AIMNet2 (ΟB97M-D3, old) | 25 | 12.72 | 21 | 0.16 | |
| AIMNet2-NSE | 24 | 100.88 | 14 | 0.67 | |
| eSEN-OAM | 24 | 109.46 | 19 | 0.21 | |
| OMol25's eSEN Conserving Small | 24 | 100.88 | 18 | 0.25 | |
| UMA Small 1.1 (OMol task) | 24 | 101.21 | 17 | 0.38 | |
| Egret-1 | 15 | 87.67 | 8 | 0.53 | |
| OrbMol (Orb-v3 Conservative OMol) | 14 | 88.71 | 9 | 0.50 | |
| OMat24 eqV2-L | 7 | 91.29 | 3 | 1.14 |