Force Prediction on MD17 Salicylic acid
0.03MAE (kcal/mol/Å)GDML
Evaluation results
| Method | Links | |
|---|---|---|
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.03 | |
| 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 | |
| Allegro2023.02 | 0.0669 | |
| MACE2023.02 | 0.0715 | |
| 2F-Dis.k=22023.02 | 0.086 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.19 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.195 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.209 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.221 | |
| NequIPTraining Supervision=forces only2021.02 | 0.238 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.28 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.337 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.374 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.85 |