Initial Structure to Relaxed Energy on OC20 IS2RE (ID)
0.5088Energy MAE (eV)EQUIFORMER
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| EQUIFORMER2024.06 | 0.5088 | 4.88 | |
| SEGNN2024.06 | 0.531 | 5.32 | |
| SEGNN2021.10 | 0.5327 | 537 | |
| MFAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5437 | 4.33 | |
| FAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.06 | 0.5446 | 4.46 | |
| COMENET2024.06 | 0.5558 | 4.17 | |
| GemNet-TTraining Dataset=All, Approach=Direct2021.02 | 0.5561 | 4.51 | |
| GEMNET-T2024.06 | 0.5561 | 4.51 | |
| DimeNet++2021.10 | 0.562 | 425 | |
| SphereNet2021.10 | 0.563 | 447 | |
| SphereNetTraining Dataset=All, Approach=Direct2021.02 | 0.5632 | 4.56 | |
| SPHERENET2024.06 | 0.5632 | 4.56 | |
| DimeNet++Training Dataset=All, Approach=Direct2021.02 | 0.5636 | 4.25 | |
| DIMENET++2024.06 | 0.5716 | 4.26 | |
| EdgeUpdateNet2021.10 | 0.5839 | 348 | |
| CGCNN2021.10 | 0.6149 | 340 | |
| CGCNNTraining Dataset=All, Approach=Direct2021.02 | 0.6203 | 3.36 | |
| EnergyNet2021.10 | 0.6366 | 330 | |
| SCHNET2024.06 | 0.6372 | 2.96 | |
| SchNet2021.10 | 0.6387 | 296 | |
| SchNetTraining Dataset=All, Approach=Direct2021.02 | 0.6465 | 2.96 | |
| Median baseline2021.10 | 1.7499 | 71 |