Initial Structure to Relaxed Energy on OC20 IS2RE (Out-of-Domain Both)
0.619Energy MAE (eV)SphereNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SphereNetTraining Dataset=All, Approach=Direct2021.02 | 0.619 | 2.7 | |
| SphereNet2021.10 | 0.638 | 241 | |
| DimeNet++Training Dataset=All, Approach=Direct2021.02 | 0.6492 | 2.56 | |
| DimeNet++2021.10 | 0.6613 | 241 | |
| EnergyNet2021.10 | 0.6626 | 234 | |
| SchNetTraining Dataset=All, Approach=Direct2021.02 | 0.6626 | 2.38 | |
| CGCNNTraining Dataset=All, Approach=Direct2021.02 | 0.6708 | 2.29 | |
| SEGNN2021.10 | 0.679 | 263 | |
| EdgeUpdateNet2021.10 | 0.6862 | 257 | |
| GemNet-TTraining Dataset=All, Approach=Direct2021.02 | 0.6964 | 2.38 | |
| SchNet2021.10 | 0.7037 | 221 | |
| CGCNN2021.10 | 0.8511 | 200 | |
| Median baseline2021.10 | 1.6636 | 74 |