QH-9

The QH9 dataset is a benchmark used to evaluate the performance of machine learning Hamiltonian models in predicting energies and forces in molecular systems.

Papers using QH-9 (4)

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction2025 · 6 citesMachine Learning Hamiltonians are Accurate Energy-Force Predictors2026Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames2025Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity2025