Energy and force prediction on MD17 Naphtalene (test)
0.11Energy MAE (kcal/mol)SchNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.11 | 0.11 | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.12 | 0.23 | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.16 | 0.58 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.2 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 3.58 | 25.36 |