Table 2.
Energy and Force RMSE for the 3BPA temperature transferability dataset, reported in units of [meV] and [meV/Å]
| ACE12 | sGDML10 | GAP6 | FF46, 47 | ANI-pretrained48, 49 | ANI-2x48, 49 | NequIP15 | Allegro | |
|---|---|---|---|---|---|---|---|---|
| Fit to 300 K | ||||||||
| 300 K, E | 7.1 | 9.1 | 22.8 | 60.8 | 23.5 | 38.6 | 3.28 (0.12) | 3.84 (0.10) |
| 300 K, F | 27.1 | 46.2 | 87.3 | 302.8 | 42.8 | 84.4 | 10.77 (0.28) | 12.98 (0.20) |
| 600 K, E | 24.0 | 484.8 | 61.4 | 136.8 | 37.8 | 54.5 | 11.16 (0.17) | 12.07 (0.55) |
| 600 K, F | 64.3 | 439.2 | 151.9 | 407.9 | 71.7 | 102.8 | 26.37 (0.11) | 29.11 (0.27) |
| 1200 K, E | 85.3 | 774.5 | 166.8 | 325.5 | 76.8 | 88.8 | 38.52 (2.00) | 42.57 (1.79) |
| 1200 K, F | 187.0 | 711.1 | 305.5 | 670.9 | 129.6 | 139.6 | 76.18 (1.36) | 82.96 (2.17) |
All models were trained on T = 300 K. Results for all models except for NequIP and Allegro from ref. 24. Best results are marked in bold. For NequIP and Allegro, we report the mean over three different seeds as well as the sample standard deviation in parentheses.