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Electronic structure evaluation time on malondialdehyde
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71.5
Avg Iteration Reduction
PhiSNet
41.236
49.093
56.95
64.807
Jun 4, 2021
Avg Iteration Reduction
Avg Wall-Clock Time (s)
Speedup
Avg Time Reduction (%)
Updated 4d ago
Evaluation Results
Method
Method
Links
Avg Iteration Reduction
Avg Wall-Clock Time (s)
Speedup
Avg Time Reduction (%)
PhiSNet
SCF algorithm=NRSCF
2021.06
71.5
-
-
40
PhiSNet
SCF algorithm=DIIS
2021.06
51.3
-
-
40.5
PhiSNet
SCF algorithm=SOSCF
2021.06
42.4
-
-
34.3
DFT
Hardware=Intel Xeon E5...
2021.06
-
38.923
-
-
PhiSNet
Hardware=NVIDIA A100 G...
2021.06
-
0.029
1,342
-
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