ZacrosTools: A Python Library for Automated Preparation, Analysis, and Visualization of Kinetic Monte Carlo Simulations with Zacros

Abstract

This paper presents ZacrosTools, a free and open-source Python library designed to simplify and automate the preparation and analysis of kinetic Monte Carlo (KMC) simulations with the widely used Zacros package. ZacrosTools provides a user-friendly and robust interface for building KMC models, automating the generation of Zacros input files, extracting and processing simulation data, and visualizing results through multiple plotting functionalities. The library benefits new users by simplifying model preparation and helping them avoid common mistakes while also being suitable to advanced users who wish to fine-tune complex KMC models and conduct comprehensive analyses. ZacrosTools is extensively documented with numerous examples available on ReadTheDocs and is publicly accessible on GitHub under the MIT license. Furthermore, it integrates continuous integration via GitHub Actions to facilitate seamless contributions from the user community.