Surfaxe: Automated First-Principles Calcualtions of Surface Properties

Calculating surface properties of materials using density functional theory (DFT) is significantly more challenging (or at least a lot more fiddly) than calculating bulk properties. Extra considerations such as slab thickness, amount of vacuum, surface termination and surface dipole all need to factored in to get reliable answers.

Surfaxe is designed to simplify this process, and contains modules for generating surfaces automatically, anlysing raw data from DFT calculations, and producing clear plots of results. It is reliant on the pymatgen package for generating slabs and reading/writing calculation input/output files.

Take a look at the docs here.

surfaxe example