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Hamiltonian Prediction on MD17 Malonaldehyde PBE/def2-SVP
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12.32
MAE Hamiltonian (H)
PhiSNet
5.1688
53.4394
101.71
149.9806
Jun 6, 2024
MAE Hamiltonian (H)
MAE Orbital Energies (epsilon)
Overlap (psi) Fidelity
Updated 5mo ago
Evaluation Results
Method
Method
Links
MAE Hamiltonian (H)
MAE Orbital Energies (epsilon)
Overlap (psi) Fidelity
PhiSNet
Implementation=original
2024.06
12.32
73.5
10,000
DEQHNet
2024.06
17.97
93.79
9,990
DeepH
Data labeling=OpenMX
2024.06
20.1
-
-
PhiSNet
Implementation=reproduce
2024.06
21.31
100.6
9,989
QHNet
2024.06
21.52
82.12
9,992
SchNOrb
2024.06
191.1
400.6
9,900
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