ResearchBenchmarksHamiltonian matrix prediction on MD17 Malondialdehyde (test)Hamiltonian matrix prediction on MD17 Malondialdehyde (test)Follow10.85H ($10^{-6}$ Eh)QHNetV210.423213.304116.18519.0659Jun 11, 2025Evaluation resultsMethodMethodLinksH ($10^{-6}$ Eh)Epsilon ($10^{-6}$ Eh)Psi ($10^{-2}$)QHNetV2Training Strategies=LS...Training Strategies=LSW (10,000, 200,000)2025.0610.8567.4699.92SPHNetTraining Strategies=LS...Training Strategies=LSW (10,000, 200,000)2025.0620.6795.7799.99PhiSNetTraining Strategies=LS...Training Strategies=LSW (10,000, 200,000)2025.0621.31100.699.89QHNetTraining Strategies=LS...Training Strategies=LSW (10,000, 200,000)2025.0621.5282.1299.92