ResearchBenchmarksHamiltonian and Orbital Property Prediction on QH9 geo dynamic (test)Hamiltonian and Orbital Property Prediction on QH9 geo dynamic (test)Follow84.97MAE Diagonal Hamiltonian [10^-6 Eh]DEQHNet81.6892103.8346125.98148.1254Jun 6, 2024Aug 6, 2024Oct 7, 2024Dec 8, 2024Feb 7, 2025Apr 10, 2025Jun 11, 2025Evaluation resultsMethodMethodLinksMAE Diagonal Hamiltonian [10^-6 Eh]MAE Non-Diagonal Hamiltonian [10^-6 Eh]MAE All Hamiltonian [10^-6 Eh]MAE Orbital Energies [10^-6 Eh]Fidelity Orbital Coefficients [10^-2]DEQHNet2024.0684.9760.0462.141,864.0699.92QHNetV22025.0687.9831.6735.6270.0298.77QHNet2024.06149.6292.8896.85834.4794.45QHNet2025.06166.9995.25100.19843.1494.95