Energy and Force Prediction on rMD17 Toluene
2.1Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 2.1 | 9.6 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 2.7 | 12 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 3.1 | 12.1 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 3.3 | 15.1 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 5.3 | 27.1 |