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

Hector Prats^1,2

¹Institute of Materials Chemistry, Technische Universität Wien, 1060 Vienna, Austria.

The Journal of Physical Chemistry. A

|July 14, 2025

Summary

ZacrosTools is a new Python library that simplifies kinetic Monte Carlo (KMC) simulations using the Zacros package. It automates KMC model setup, data analysis, and visualization for researchers.

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Area of Science:

Computational Chemistry
Materials Science
Chemical Engineering

Background:

Kinetic Monte Carlo (KMC) simulations are crucial for understanding complex chemical processes.
The Zacros package is a powerful tool for KMC simulations, but can have a steep learning curve.
Manual preparation and analysis of KMC simulations can be time-consuming and error-prone.

Purpose of the Study:

To introduce ZacrosTools, a free and open-source Python library.
To simplify and automate the preparation and analysis of KMC simulations with Zacros.
To provide a user-friendly interface for both novice and expert users.

Main Methods:

Development of a Python library (ZacrosTools) with functionalities for model building.
Automation of Zacros input file generation.
Tools for extracting, processing, and visualizing KMC simulation data.
Integration with documentation platforms (ReadTheDocs) and code repositories (GitHub).

Main Results:

ZacrosTools offers a streamlined workflow for KMC simulations.
The library facilitates easier model creation, reducing common errors for new users.
Advanced users can leverage ZacrosTools for complex model fine-tuning and in-depth analysis.
Comprehensive documentation and examples enhance usability and community contribution.

Conclusions:

ZacrosTools significantly lowers the barrier to entry for KMC simulations using Zacros.
The library promotes efficient and accurate computational research in chemical sciences.
Open-source accessibility and community integration foster further development and adoption.