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Hamiltonian and Orbital Property Prediction on QH9 stable (in-distribution)
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31.5
MAE (Hamiltonian all) [10^-6 Eh]
QHNetV2
29.5604
42.6527
55.745
68.8373
Jun 6, 2024
Aug 6, 2024
Oct 7, 2024
Dec 8, 2024
Feb 7, 2025
Apr 10, 2025
Jun 11, 2025
MAE (Hamiltonian all) [10^-6 Eh]
MAE (Hamiltonian diagonal) [10^-6 Eh]
MAE (Hamiltonian non-diagonal) [10^-6 Eh]
MAE (Orbital energies epsilon) [10^-6 Eh]
Fidelity (Orbital coefficients psi) [10^-2]
Updated 2mo ago
Evaluation Results
Method
Method
Links
MAE (Hamiltonian all) [10^-6 Eh]
MAE (Hamiltonian diagonal) [10^-6 Eh]
MAE (Hamiltonian non-diagonal) [10^-6 Eh]
MAE (Orbital energies epsilon) [10^-6 Eh]
Fidelity (Orbital coefficients psi) [10^-2]
QHNetV2
2025.06
31.5
73.62
28.3
417.89
98.58
SPHNet
2025.06
45.48
-
-
334.28
97.75
DEQHNet
2024.06
61.42
96.43
58.75
4,383.1
9,984
QHNet
2024.06
76.31
111.21
73.68
798.51
9,585
QHNet
2025.06
76.31
111.21
73.68
798.51
95.85
WANet
2025.06
79.99
-
-
833.61
96.86
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