Electronic structure evaluation time on malondialdehyde
71.5Avg Iteration ReductionPhiSNet
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| PhiSNetSCF algorithm=NRSCF2021.06 | 71.5 | — | — | 40 | |
| PhiSNetSCF algorithm=DIIS2021.06 | 51.3 | — | — | 40.5 | |
| PhiSNetSCF algorithm=SOSCF2021.06 | 42.4 | — | — | 34.3 | |
| DFTHardware=Intel Xeon E5-2690 CPUs, Level of theory=PBE/def2-SVP, Software=ORCA 4.0.12021.06 | — | 38.923 | — | — | |
| PhiSNetHardware=NVIDIA A100 GPU, Batch size=642021.06 | — | 0.029 | 1,342 | — |