pylattica: a package for prototyping lattice models in chemistry and materials science

Abstract

pylattica provides a simple and flexible framework for prototyping lattice-based simulations such as atomistic Monte Carlo simulations or cellular automata. It is differentiated from other lattice simulation packages by i) its agnosticism toward the form of the update rule, simulation structure, neighborhood structure, and simulation state and ii) its interoperability with the pymatgen package which allows modeling of arbitrary crystalline systems (i.e. not only two or three dimensional square grids), and makes it particularly well suited to applications in materials science and chemistry.