Energy and force prediction on MD17 Uracil (test)
0.1Energy MAESchNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.1 | 0.11 | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.11 | 0.24 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.13 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.14 | 0.56 | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 2.26 | 20.08 |