Energy and Force Prediction on rMD17 Paracetamol
6.7Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 6.7 | 22.1 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 9.7 | 31.5 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 10.1 | 29.3 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 13.6 | 45.7 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 14.3 | 39.7 |