Energy and Force Prediction on rMD17 Azobenzene
5.4Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 5.4 | 17.7 | |
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 5.5 | 16.6 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 6 | 20 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 6.7 | 17.5 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 9 | 28.8 |