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.

Contributions are very welcome. Until clear guidelines and practices are established, we recommend to open an issue where the bugfix or enhancement can be discussed, before starting a pull request. We will do our best to respond in a timely manner.