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Benchmarks
Hamiltonian Prediction on MD17 Ethanol PBE/def2-SVP
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12.15
MAE (H)
PhiSNet
5.14
52.4575
99.775
147.0925
Jun 6, 2024
MAE (H)
MAE (Epsilon)
Overlap Score (Psi)
Updated 5mo ago
Evaluation Results
Method
Method
Links
MAE (H)
MAE (Epsilon)
Overlap Score (Psi)
PhiSNet
Implementation=original
2024.06
12.15
62.75
100
DEQHNet
2024.06
18.73
106.94
100
PhiSNet
Implementation=reproduce
2024.06
20.09
102.04
99.81
QHNet
2024.06
20.91
81.03
99.99
DeepH
Data labeling=OpenMX
2024.06
22.09
-
-
SchNOrb
2024.06
187.4
334.4
100
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