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ResearchFormerly WizWand

Initial Structure to Relaxed Energy on OC20 IS2RE (test)

309Energy MAE (meV)EquiformerV2
291.4410.2529647.8Jun 21, 2023
Updated 8mo ago

Evaluation results

MethodLinks
EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=42023.06309
EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, lambda_E=22023.06311
EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=31M, lambda_E=42023.06315
EquiformerV2Training set=OC20 S2EF-All, Number of parameters=153M, lambda_E=22023.06316
SCN L=8 K=20Training set=OC20 S2EF-All+MD, Number of parameters=271M2023.06321
eSCN L=6 K=20Training set=OC20 S2EF-All+MD, Number of parameters=200M2023.06323
SCN L=6 K=16 (4-tap 2-band)Training set=OC20 S2EF-All+MD, Number of parameters=168M2023.06328
SCN L=8 K=20Training set=OC20 S2EF-All, Number of parameters=271M2023.06330
eSCN L=6 K=20Training set=OC20 S2EF-All, Number of parameters=200M2023.06341
GemNet-OC-L-F+ETraining set=OC20 S2EF-All+MD2023.06348
GemNet-OCTraining set=OC20 S2EF-All, Number of parameters=39M2023.06355
GemNet-dTTraining set=OC20 S2EF-All, Number of parameters=32M2023.06400
SpinConvTraining set=OC20 S2EF-All, Number of parameters=8.5M2023.06437
DimeNet++-L-F+ETraining set=OC20 S2EF-All, Number of parameters=10.7M2023.06559
SchNetTraining set=OC20 S2EF-All, Number of parameters=9.1M2023.06749