ResearchBenchmarksHamiltonian Prediction on MD17 Water PBE def2-SVPHamiltonian Prediction on MD17 Water PBE def2-SVPFollow10.79MAE (Hamiltonian)QHNet4.605646.350388.095129.8397Jun 6, 2024Evaluation resultsMethodMethodLinksMAE (Hamiltonian)MAE (Orbital Energies)Overlap Coefficient (Psi)QHNet2024.0610.7933.760.9999PhiSNetImplementation=reproduceImplementation=reproduce2024.0615.67—0.9994PhiSNetImplementation=originalImplementation=original2024.0617.5985.531DEQHNet2024.0636.07335.860.9999DeepHData labeling=OpenMXData labeling=OpenMX2024.0638.51——SchNOrb2024.06165.4279.31