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Hamiltonian and Orbital Property Prediction on QH9 stable (out-of-distribution)
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22.97
MAE (Hamiltonian all)
QHNetV2
21.0044
34.2722
47.54
60.8078
Jun 6, 2024
Aug 6, 2024
Oct 7, 2024
Dec 8, 2024
Feb 7, 2025
Apr 10, 2025
Jun 11, 2025
MAE (Hamiltonian all)
MAE (Hamiltonian diagonal)
MAE (Hamiltonian non-diagonal)
MAE (Orbital energies epsilon)
Fidelity (Orbital coefficients psi)
Updated 2mo ago
Evaluation Results
Method
Method
Links
MAE (Hamiltonian all)
MAE (Hamiltonian diagonal)
MAE (Hamiltonian non-diagonal)
MAE (Orbital energies epsilon)
Fidelity (Orbital coefficients psi)
QHNetV2
2025.06
22.97
61.09
20.81
165.89
97.68
SPHNet
2025.06
43.33
-
-
186.4
98.16
DEQHNet
2024.06
53.23
81.01
51.66
5,657.07
99.8
QHNet
2024.06
72.11
111.72
69.88
644.17
93.68
QHNet
2025.06
72.11
111.72
69.88
644.17
93.68
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