Energy and Force Prediction on rMD17 Salicylic acid
4.5Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 4.5 | 19.5 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 6.5 | 28.4 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 7 | 29.2 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 8 | 35 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 8.9 | 41.7 |