Energy and Force Prediction on rMD17 Malonaldehyde
6.7Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 6.7 | 25.2 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 10 | 43.3 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 11.5 | 57.3 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 12.7 | 52.5 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 12.8 | 63.5 |