Table 2.
Energy and Force MAE for molecules on the revised MD-17 data set, reported in units of [meV] and [meV/Å], respectively, and a training budget of 1000 reference configurations.
| Molecule | FCHL19 | UNiTE | GAP | ANI | ACE | GemNet-(T/Q) | NequIP (l = 0) | NequIP (l = 1) | NequIP (l = 2) | NequIP (l = 3) | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Aspirin | Energy | 6.2 | 2.4 | 17.7 | 16.6 | 6.1 | – | 25.2 | 3.8 | 2.4 | 2.3 |
| Forces | 20.9 | 7.6 | 44.9 | 40.6 | 17.9 | 9.5 | 42.2 | 12.6 | 8.5 | 8.2 | |
| Azobenzene | Energy | 2.8 | 1.1 | 8.5 | 15.9 | 3.6 | – | 20.3 | 1.1 | 0.8 | 0.7 |
| Forces | 10.8 | 4.2 | 24.5 | 35.4 | 10.9 | – | 34.4 | 4.5 | 3.3 | 2.9 | |
| Benzene | Energy | 0.3 | 0.07 | 0.75 | 3.3 | 0.04 | – | 3.2 | 0.09 | 0.06 | 0.04 |
| Forces | 2.6 | 0.73 | 6.0 | 10.0 | 0.5 | 0.5 | 10.3 | 0.4 | 0.4 | 0.3 | |
| Ethanol | Energy | 0.9 | 0.62 | 3.5 | 2.5 | 1.2 | – | 2.0 | 1.0 | 0.5 | 0.4 |
| Forces | 6.2 | 3.7 | 18.1 | 13.4 | 7.3 | 3.6 | 11.9 | 6.5 | 3.5 | 2.8 | |
| Malonaldehyde | Energy | 1.5 | 1.1 | 4.8 | 4.6 | 1.7 | – | 4.4 | 1.6 | 0.9 | 0.8 |
| Forces | 10.2 | 6.6 | 26.4 | 24.5 | 11.1 | 6.6 | 23.2 | 10.3 | 5.9 | 5.1 | |
| Naphthalene | Energy | 1.2 | 0.46 | 3.8 | 11.3 | 0.9 | – | 14.7 | 0.4 | 0.3 | 0.2 |
| Forces | 6.5 | 2.6 | 16.5 | 29.2 | 5.1 | 1.9 | 20.6 | 2.1 | 1.4 | 1.3 | |
| Paracetamol | Energy | 2.9 | 1.9 | 8.5 | 11.5 | 4.0 | – | 17.5 | 2.1 | 1.4 | 1.4 |
| Forces | 12.2 | 7.1 | 28.9 | 30.4 | 12.7 | – | 33.6 | 9.3 | 5.9 | 5.9 | |
| Salicylic acid | Energy | 1.8 | 0.73 | 5.6 | 9.2 | 1.8 | – | 11.4 | 1.0 | 0.8 | 0.7 |
| Forces | 9.5 | 3.8 | 24.7 | 29.7 | 9.3 | 5.3 | 29.8 | 5.7 | 4.2 | 4.0 | |
| Toluene | Energy | 1.6 | 0.45 | 4.0 | 7.7 | 1.1 | – | 9.7 | 0.5 | 0.3 | 0.3 |
| Forces | 8.8 | 2.5 | 17.8 | 24.3 | 6.5 | 2.2 | 26.6 | 2.6 | 1.8 | 1.6 | |
| Uracil | Energy | 0.6 | 0.58 | 3.0 | 5.1 | 1.1 | – | 10.0 | 0.6 | 0.4 | 0.4 |
| Forces | 4.2 | 3.8 | 17.6 | 21.4 | 6.6 | 3.8 | 26.0 | 4.1 | 2.9 | 3.1 |
For GemNet, the best result out of the T/Q versions is presented. For FCHL19, the best results between energy-only, force-only and joint force and energy training are presented. For UNiTE, we compare to the “direct-learning" results reported in26.
Best results are marked in bold.