| Dataset Name | SOTA Method | Metric | Trend | ||
|---|---|---|---|---|---|
| Zeolite (test) | MatRIS-M | Energy MAE (meV)3 | 64 | 3mo ago | |
| rMD17 (test) | Energy (meV) - Aspirin1.6 | 16 | 1mo ago | ||
| 3BPA (Dihedral slices) | TACE | Energy RMSE7.6 | 16 | 2mo ago | |
| 3BPA 1200 K (test) | MACE | Energy RMSE29.8 | 14 | 1mo ago | |
| 3BPA 600 K (test) | MACE | Energy RMSE9.7 | 14 | 1mo ago | |
| 3BPA 300 K (test) | RACE-Ensemble | Energy RMSE2.9 | 14 | 1mo ago | |
| Alloy DPA2 (test) | MatRIS-M | Energy RMSE (meV/atom)1.2 | 12 | 3mo ago | |
| MD17 Salicylic acid (test) | SchNet | Energy MAE (kcal/mol)0.1 | 12 | 3mo ago | |
| MD17 Malonaldehyde (test) | SchNet | Energy MAE0.08 | 12 | 3mo ago | |
| MD17 Toluene (test) | SchNet | Energy MAE (kcal/mol)0.09 | 12 | 3mo ago | |
| MD17 Benzene (test) | DTNN | Energy MAE (kcal/mol)0.04 | 12 | 3mo ago | |
| rMD17 Ethanol (test) | NequIP | Energy0.4 | 11 | 22d ago | |
| MD17 | 2F-Dis. | Aspirin Force Error (kcal/mol/Å)0.1393 | 9 | 3mo ago | |
| Water (test) | CAMP | Force RMSE (meV/Å)34 | 9 | 2mo ago | |
| MD17 Ethanol (test) | PhysNet-ens5 | Force MAE (kcal/mol/Å)0.02 | 9 | 3mo ago | |
| MD17 Aspirin (test) | Force MAE (kcal/mol/Å)0.02 | 8 | 3mo ago | ||
| PMechDB | Committee-E | Energy AUC493 | 7 | 20d ago | |
| T1X | Committee-E | Energy AUC268.5 | 7 | 20d ago | |
| RGD | Energy AUC348 | 7 | 20d ago | ||
| MD17 (test) | NequIP | Energy Error (meV)5.7 | 7 | 3mo ago | |
| Chair-to-boat (out-of-equilibrium) | MoLe-Λ | Energy (E)0.4 | 6 | 5d ago | |
| Dihedral scan (out-of-equilibrium) | MoLe-Λ | Energy0.29 | 6 | 5d ago | |
| Diels-Alder (out-of-equilibrium) | MoLe-Λ | Energy1.09 | 6 | 5d ago | |
| PubChem size extrapolation | MoLe-Λ | Energy (E)0.63 | 6 | 5d ago | |
| Amino acids (size extrapolation) | MoLe-Λ | Energy (E)0.37 | 6 | 5d ago |
