Initial Structure to Relaxed Energy on OC20 IS2RE (test)
309Energy MAE (meV)EquiformerV2
Evaluation Results
| Method | Links | |
|---|---|---|
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=42023.06 | 309 | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=22023.06 | 311 | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=31M, lambda_E=42023.06 | 315 | |
| EquiformerV2Training set=OC20 S2EF-All, Number of parameters=153M, lambda_E=22023.06 | 316 | |
| SCN L=8 K=20Training set=OC20 S2EF-All+MD, Number of parameters=271M2023.06 | 321 | |
| eSCN L=6 K=20Training set=OC20 S2EF-All+MD, Number of parameters=200M2023.06 | 323 | |
| SCN L=6 K=16 (4-tap 2-band)Training set=OC20 S2EF-All+MD, Number of parameters=168M2023.06 | 328 | |
| SCN L=8 K=20Training set=OC20 S2EF-All, Number of parameters=271M2023.06 | 330 | |
| eSCN L=6 K=20Training set=OC20 S2EF-All, Number of parameters=200M2023.06 | 341 | |
| GemNet-OC-L-F+ETraining set=OC20 S2EF-All+MD2023.06 | 348 | |
| GemNet-OCTraining set=OC20 S2EF-All, Number of parameters=39M2023.06 | 355 | |
| GemNet-dTTraining set=OC20 S2EF-All, Number of parameters=32M2023.06 | 400 | |
| SpinConvTraining set=OC20 S2EF-All, Number of parameters=8.5M2023.06 | 437 | |
| DimeNet++-L-F+ETraining set=OC20 S2EF-All, Number of parameters=10.7M2023.06 | 559 | |
| SchNetTraining set=OC20 S2EF-All, Number of parameters=9.1M2023.06 | 749 |