Energy and Force Prediction on rMD17 Ethanol (test)
0.4EnergyNequIP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| NequIP2023.06 | 0.4 | 2.8 | |
| Allegro2023.06 | 0.4 | 2.1 | |
| BOTNet2023.06 | 0.4 | 3.2 | |
| MACE2023.06 | 0.4 | 2.1 | |
| TensorNetLayers=1L, Parameters=535k2023.06 | 0.5 | 3.9 | |
| TensorNetLayers=2L, Parameters=770k2023.06 | 0.5 | 3.5 | |
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 3 | 15.7 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 6.3 | 25.4 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 6.7 | 32.6 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 8.6 | 43 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 8.7 | 40.2 |