Structure to Energy and Forces on OC20 S2EF (test)
219Energy MAE (meV)EquiformerV2
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=42023.06 | 219 | 14.2 | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=22023.06 | 227 | 13.8 | |
| eSCN L=6 K=20Training set=OC20 S2EF-All+MD, Number of parameters=200M2023.06 | 228 | 15.6 | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=31M, lambda_E=42023.06 | 228 | 15.5 | |
| EquiformerV2Training set=OC20 S2EF-All, Number of parameters=153M, lambda_E=22023.06 | 229 | 14.8 | |
| GemNet-OC-L-ETraining set=OC20 S2EF-All+MD, Number of parameters=56M2023.06 | 230 | 21 | |
| GemNet-OCTraining set=OC20 S2EF-All, Number of parameters=39M2023.06 | 233 | 20.7 | |
| GemNet-OC-L-FTraining set=OC20 S2EF-All+MD, Number of parameters=216M2023.06 | 241 | 19 | |
| GemNet-dTTraining set=OC20 S2EF-All, Number of parameters=32M2023.06 | 292 | 24.2 | |
| SpinConvTraining set=OC20 S2EF-All, Number of parameters=8.5M2023.06 | 336 | 29.7 | |
| DimeNet++-L-F+ETraining set=OC20 S2EF-All, Number of parameters=10.7M2023.06 | 480 | 31.3 | |
| SchNetTraining set=OC20 S2EF-All, Number of parameters=9.1M2023.06 | 540 | 54.7 |