ResearchBenchmarksHamiltonian and Orbital Property Prediction on QH9 stable (out-of-distribution)Hamiltonian and Orbital Property Prediction on QH9 stable (out-of-distribution)Follow22.97MAE (Hamiltonian all)QHNetV221.004434.272247.5460.8078Jun 6, 2024Aug 6, 2024Oct 7, 2024Dec 8, 2024Feb 7, 2025Apr 10, 2025Jun 11, 2025Evaluation resultsMethodMethodLinksMAE (Hamiltonian all)MAE (Hamiltonian diagonal)MAE (Hamiltonian non-diagonal)MAE (Orbital energies epsilon)Fidelity (Orbital coefficients psi)QHNetV22025.0622.9761.0920.81165.8997.68SPHNet2025.0643.33——186.498.16DEQHNet2024.0653.2381.0151.665,657.0799.8QHNet2024.0672.11111.7269.88644.1793.68QHNet2025.0672.11111.7269.88644.1793.68