Energy and force prediction on MD17 Ethanol (test)
0.02Force MAE (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 | 0.02 | — | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.03 | — | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.05 | 0.05 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.05 | — | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.09 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.39 | 0.08 | |
| DTNNTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.76 | 0.07 | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.79 | 0.15 | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 6.56 | 0.93 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | — | 0.05 |