Force Prediction on MD17 Aspirin
0.1515MAE (kcal/mol/Å)2F-Dis.
Evaluation results
| Method | Links | |
|---|---|---|
| 2F-Dis.k=22023.02 | 0.1515 | |
| MACE2023.02 | 0.1522 | |
| Allegro2023.02 | 0.1683 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.338 | |
| NequIPTraining Supervision=forces only2021.02 | 0.348 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.371 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.478 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.499 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.605 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.68 | |
| SchNetTraining Supervision=energies & forces2021.02 | 1.35 |