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Benchmarks
Initial Structure to Relaxed Energy on OC20 IS2RE (Out-of-Domain Catalyst)
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0.5369
Energy MAE (eV)
SEGNN
0.490016
0.806483
1.12295
1.439417
Oct 6, 2021
Energy MAE (eV)
EwT
Updated 1mo ago
Evaluation Results
Method
Method
Links
Energy MAE (eV)
EwT
SEGNN
2021.10
0.5369
491
SphereNet
2021.10
0.571
409
DimeNet++
2021.10
0.5756
410
EdgeUpdateNet
2021.10
0.6016
330
CGCNN
2021.10
0.6219
310
EnergyNet
2021.10
0.6387
307
SchNet
2021.10
0.6616
294
Median baseline
2021.10
1.709
89
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