Energy and Force Prediction on MD17 Aspirin
0.253MAE Forces (kcal/mol/Å)ET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ETTraining Samples=1000, Evaluation=Averaged over three random splits, Energy Loss Weight=0.2, Force Loss Weight=0.82022.02 | 0.253 | 0.123 | |
| PaiNNTraining Samples=1000, Selection=Lower force error out of training on forces vs forces and energy2022.02 | 0.338 | 0.167 | |
| NequIPTraining Samples=1000, Energy Loss Weight=0.2, Force Loss Weight=0.82022.02 | 0.348 | — | |
| DimeNetTraining Samples=1000, Energy Loss Weight=0.2, Force Loss Weight=0.82022.02 | 0.499 | 0.204 | |
| PhysNetTraining Samples=1000, Energy Loss Weight=0.2, Force Loss Weight=0.82022.02 | 0.605 | 0.23 | |
| SchNetTraining Samples=1000, Energy Loss Weight=0.2, Force Loss Weight=0.82022.02 | 1.35 | 0.37 |