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ResearchFormerly WizWand

Initial Structure to Relaxed Energy on OC20 IS2RE (ID)

0.5088Energy MAE (eV)EQUIFORMER
0.4591560.7942531.129351.464447Feb 9, 2021Aug 31, 2021Mar 22, 2022Oct 11, 2022May 2, 2023Nov 21, 2023Jun 11, 2024
Updated 7mo ago

Evaluation results

MethodLinks
EQUIFORMER2024.060.50884.88
SEGNN2024.060.5315.32
SEGNN2021.100.5327537
MFAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.060.54374.33
FAENETradius cutoff=6.0, interaction layers=5, hidden dimension=3842024.060.54464.46
COMENET2024.060.55584.17
GemNet-TTraining Dataset=All, Approach=Direct2021.020.55614.51
GEMNET-T2024.060.55614.51
DimeNet++2021.100.562425
SphereNet2021.100.563447
SphereNetTraining Dataset=All, Approach=Direct2021.020.56324.56
SPHERENET2024.060.56324.56
DimeNet++Training Dataset=All, Approach=Direct2021.020.56364.25
DIMENET++2024.060.57164.26
EdgeUpdateNet2021.100.5839348
CGCNN2021.100.6149340
CGCNNTraining Dataset=All, Approach=Direct2021.020.62033.36
EnergyNet2021.100.6366330
SCHNET2024.060.63722.96
SchNet2021.100.6387296
SchNetTraining Dataset=All, Approach=Direct2021.020.64652.96
Median baseline2021.101.749971