ResearchBenchmarksHamiltonian and Orbital Property Prediction on QH9 stable (in-distribution)Hamiltonian and Orbital Property Prediction on QH9 stable (in-distribution)Follow31.5MAE (Hamiltonian all) [10^-6 Eh]QHNetV229.560442.652755.74568.8373Jun 6, 2024Aug 6, 2024Oct 7, 2024Dec 8, 2024Feb 7, 2025Apr 10, 2025Jun 11, 2025Evaluation resultsMethodMethodLinksMAE (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]QHNetV22025.0631.573.6228.3417.8998.58SPHNet2025.0645.48——334.2897.75DEQHNet2024.0661.4296.4358.754,383.19,984QHNet2024.0676.31111.2173.68798.519,585QHNet2025.0676.31111.2173.68798.5195.85WANet2025.0679.99——833.6196.86