Force Prediction on MD17 Malonaldehyde
0.03MAE (kcal/mol/Å)PhysNet-ens5
Evaluation results
| Method | Links | |
|---|---|---|
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.03 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.04 | |
| 2F-Dis.k=22023.02 | 0.0782 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.08 | |
| Allegro2023.02 | 0.083 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.09 | |
| MACE2023.02 | 0.0945 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.245 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.319 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.319 | |
| NequIPTraining Supervision=forces only2021.02 | 0.337 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.344 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.383 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.41 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.66 |