Dataset for "MACE-H: Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing"

This database contains the processed (projected and sparsified) gold dataset, training configuration files, python environment files, and postprocesing scripts to reproduce results in the paper "MACE-H: Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing". More information on the data format and model training can be found in the `README.md` file.