Initial Structure to Relaxed Energy (IS2RE) on OC20 average across all four splits (test)
348Energy MAE (meV)GemNet-OC-L-F+E
Evaluation Results
| Method | Links | |
|---|---|---|
| GemNet-OC-L-F+ETrain set=OC20 + OC-MD2022.04 | 348 | |
| GemNet-OCTrain set=OC20, Throughput (Samples / GPU sec)=18.32022.04 | 355 | |
| GemNet-XLTrain set=OC20, Throughput (Samples / GPU sec)=1.52022.04 | 371 | |
| GemNet-dTTrain set=OC20, Throughput (Samples / GPU sec)=25.82022.04 | 400 | |
| GemNet-OCTrain set=OC-2M2022.04 | 407 | |
| SpinConvTrain set=OC20, Throughput (Samples / GPU sec)=62022.04 | 437 | |
| GemNet-dTTrain set=OC-2M2022.04 | 438 | |
| PaiNNTrain set=OC20, Throughput (Samples / GPU sec)=602022.04 | 471 | |
| DimeNet++-L-F+ETrain set=OC20, Throughput (Samples / GPU sec)=4.62022.04 | 559 | |
| SchNetTrain set=OC20, Throughput (Samples / GPU sec)=5492022.04 | 764 |