Dataset for "A deep equivariant neural network approach for efficient hybrid density functional calculations"

Dataset files for DeepH-hybrid, containing structural and preprocessed Hamiltonian matrices computed with HSE06 hybrid functional and ABACUS DFT package.

Enclosed include:

The four datasets corresponding to the four DeepH-hybrid models mentioned in DeepH-hybrid's paper, each containing material structures and electronic structure properties of 

Basis set files for the ABACUS DFT package

Snapshot of a version of the additional codes utilized to preprocess hybrid DFT Hamiltonians (also available via this GitHub link)

Note only the additional codes of DeepH-hybrid is provided, and it may be used in combination with DeepH-E3 package for neural-network training. For additional details please refer to the "README" file of the code.