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Benchmarks
Initial Structure to Relaxed Energy (IS2RE) on OC20 average across all four splits (test)
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348
Energy MAE (meV)
GemNet-OC-L-F+E
331.36
443.68
556
668.32
Apr 6, 2022
Energy MAE (meV)
Updated 4d ago
Evaluation Results
Method
Method
Links
Energy MAE (meV)
GemNet-OC-L-F+E
Train set=OC20 + OC-MD
2022.04
348
GemNet-OC
Train set=OC20, Throug...
2022.04
355
GemNet-XL
Train set=OC20, Throug...
2022.04
371
GemNet-dT
Train set=OC20, Throug...
2022.04
400
GemNet-OC
Train set=OC-2M
2022.04
407
SpinConv
Train set=OC20, Throug...
2022.04
437
GemNet-dT
Train set=OC-2M
2022.04
438
PaiNN
Train set=OC20, Throug...
2022.04
471
DimeNet++-L-F+E
Train set=OC20, Throug...
2022.04
559
SchNet
Train set=OC20, Throug...
2022.04
764
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