Force Prediction on MD17 Naphthalene
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 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.077 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.083 | |
| NequIPTraining Supervision=forces only2021.02 | 0.096 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.11 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.11 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.151 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.215 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.31 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.58 |