ResearchBenchmarksHamiltonian Prediction on MD17 Malonaldehyde PBE/def2-SVPHamiltonian Prediction on MD17 Malonaldehyde PBE/def2-SVPFollow12.32MAE Hamiltonian (H)PhiSNet5.168853.4394101.71149.9806Jun 6, 2024Evaluation resultsMethodMethodLinksMAE Hamiltonian (H)MAE Orbital Energies (epsilon)Overlap (psi) FidelityPhiSNetImplementation=originalImplementation=original2024.0612.3273.510,000DEQHNet2024.0617.9793.799,990DeepHData labeling=OpenMXData labeling=OpenMX2024.0620.1——PhiSNetImplementation=reproduceImplementation=reproduce2024.0621.31100.69,989QHNet2024.0621.5282.129,992SchNOrb2024.06191.1400.69,900