The ACEhamiltonians package is a Julia package that provides tools for constructing, fitting, and predicting self-consistent Hamiltonian and overlap matrices in solid-state systems. It is based on the atomic cluster expansion (ACE) approach and the associated ACEsuit package. The ACEhamiltonians package contains functions for generating on-site and off-site basis functions, fitting these bases to theoretical (DFT) data, and predicting the Hamiltonian and overlap matrices for any atomic configuration in real or reciprocal space. ACEhamiltonians provides a flexible and efficient way to model the electronic structure of materials and is a valuable tool for researchers in computational materials science. Please refer to the associated article for a more in-depth description of the methodological underpinnings of this package.
Please consult the quick start guide for installation and usage instructions.