Structure to Energy and Forces (S2EF) on OC20 (val average)
0.297Force MAE (meV/Å)SchNet
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| SchNetTrain set=OC20, Throughput (Samples / GPU sec)=5492022.04 | 0.297 | 568 | 0.06 | — | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, Training time (GPU-days)=1368, Throughput (Samples/GPU sec.)=1.8, lambda_E=22023.06 | 14.6 | 230 | — | — | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=153M, Training time (GPU-days)=1571, Throughput (Samples/GPU sec.)=1.8, lambda_E=42023.06 | 15 | 227 | — | — | |
| EquiformerV2Training set=OC20 S2EF-All, Number of parameters=153M, Training time (GPU-days)=1368, Throughput (Samples/GPU sec.)=1.8, lambda_E=22023.06 | 15.7 | 236 | — | — | |
| EquiformerV2Training set=OC20 S2EF-All+MD, Number of parameters=31M, Training time (GPU-days)=705, Throughput (Samples/GPU sec.)=7.1, lambda_E=42023.06 | 16.3 | 232 | — | — | |
| eSCN L=6 K=20Training set=OC20 S2EF-All, Number of parameters=200M, Training time (GPU-days)=600, Throughput (Samples/GPU sec.)=2.92023.06 | 17.1 | 242 | — | — | |
| eSCN L=6 K=20Training set=OC20 S2EF-All+MD, Number of parameters=200M, Training time (GPU-days)=568, Throughput (Samples/GPU sec.)=2.92023.06 | 17.1 | 243 | — | — | |
| SCN L=8 K=20Training set=OC20 S2EF-All+MD, Number of parameters=271M, Training time (GPU-days)=12802023.06 | 17.2 | 237 | — | — | |
| SCN L=8 K=20Training set=OC20 S2EF-All, Number of parameters=271M, Training time (GPU-days)=6452023.06 | 17.7 | 244 | — | — | |
| SCN L=6 K=16 (4-tap 2-band)Training set=OC20 S2EF-All+MD, Number of parameters=168M, Training time (GPU-days)=4142023.06 | 17.8 | 228 | — | — | |
| GemNet-OC-L-FTrain set=OC20 + OC-MD, Throughput (Samples / GPU sec)=3.22022.04 | 20 | 252 | 0.687 | 2.51 | |
| GemNet-OC-L-FTraining set=OC20 S2EF-All+MD, Number of parameters=216M, Training time (GPU-days)=765, Throughput (Samples/GPU sec.)=3.22023.06 | 20 | 252 | — | — | |
| GemNet-OCTrain set=OC20, Throughput (Samples / GPU sec)=18.32022.04 | 21.7 | 244 | 0.662 | 2.07 | |
| GemNet-OCTraining set=OC20 S2EF-All, Number of parameters=39M, Training time (GPU-days)=336, Throughput (Samples/GPU sec.)=18.32023.06 | 21.7 | 244 | — | — | |
| GemNet-OC-L-ETrain set=OC20 + OC-MD, Throughput (Samples / GPU sec)=7.52022.04 | 22.1 | 239 | 0.662 | 2.3 | |
| GemNet-OC-L-ETraining set=OC20 S2EF-All+MD, Number of parameters=56M, Training time (GPU-days)=640, Throughput (Samples/GPU sec.)=7.52023.06 | 22.1 | 239 | — | — | |
| GemNet-OCTrain set=OC-2M2022.04 | 25.7 | 286 | 0.598 | 1.06 | |
| GemNet-dTTrain set=OC20, Throughput (Samples / GPU sec)=25.82022.04 | 27.2 | 315 | 0.594 | 0.54 | |
| GemNet-dTTraining set=OC20 S2EF-All, Number of parameters=32M, Training time (GPU-days)=492, Throughput (Samples/GPU sec.)=25.82023.06 | 27.2 | 315 | — | — | |
| GemNet-dTTrain set=OC-2M2022.04 | 29.5 | 358 | 0.557 | 0.61 | |
| DimeNet++-L-F+ETrain set=OC20, Throughput (Samples / GPU sec)=4.62022.04 | 32.8 | 515 | 0.541 | 0 | |
| DimeNet++-L-F+ETraining set=OC20 S2EF-All, Number of parameters=10.7M, Training time (GPU-days)=1600, Throughput (Samples/GPU sec.)=4.62023.06 | 32.8 | 515 | — | — | |
| ForceNet-largeTrain set=OC20, Throughput (Samples / GPU sec)=15.32022.04 | 33.5 | — | 0.515 | — | |
| SpinConvTrain set=OC-2M2022.04 | 36.2 | 406 | 0.479 | 0.13 | |
| SpinConvTrain set=OC20, Throughput (Samples / GPU sec)=62022.04 | 41.2 | 371 | 0.473 | 0.05 | |
| SpinConvTraining set=OC20 S2EF-All, Number of parameters=8.5M, Training time (GPU-days)=275, Throughput (Samples/GPU sec.)=62023.06 | 41.2 | 371 | — | — | |
| SchNetTraining set=OC20 S2EF-All, Number of parameters=9.1M, Training time (GPU-days)=194, Throughput (Samples/GPU sec.)=5492023.06 | 56.8 | 549 | — | — | |
| DimeNet++Train set=OC-2M2022.04 | 65.7 | 805 | 0.217 | 0.01 | |
| CGCNNTrain set=OC202022.04 | 74 | 590 | 0.142 | 0.01 | |
| SchNetTrain set=OC-2M2022.04 | 78.3 | 1,400 | 0.109 | 0 |