A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation

Estimating the thermochemical properties of systems is important in many fields such as material science and catalysis. The Python multiscale thermochemistry toolbox (pMuTT) is a Python software library developed to streamline the conversion of ab-initio data to thermochemical properties using statistical mechanics, to perform thermodynamic analysis, and to create input files for kinetic modeling software. Its open-source implementation in Python leverages existing scientific codes, encourages users to write scripts for their needs, and allows the code to be expanded easily. The core classes developed include a statistical mechanical model in which energy modes can be included or excluded to suit the application, empirical models for rapid thermodynamic property estimation, and a reaction model to calculate kinetic parameters or changes in thermodynamic properties. In addition, pMuTT supports other features, such as Brønsted–Evans–Polanyi (BEP) relationships, coverage effects, and ab-initio phase diagrams.

体系热化学性质的估算在材料科学、催化等众多领域均具有重要应用价值。Python多尺度热化学工具箱（pMuTT）是一款Python软件库，旨在通过统计力学方法简化从头算（ab-initio）数据到热化学性质的转换流程、开展热力学分析，并为动力学建模软件生成输入文件。该工具库采用Python开源实现，依托现有科学计算代码，支持用户按需编写脚本，且功能易于扩展。其开发的核心类涵盖：可根据应用场景增减能量模式的统计力学模型、用于快速估算热化学性质的经验模型，以及用于计算动力学参数或热化学性质变化量的反应模型。此外，pMuTT还支持多项拓展功能，例如布伦斯台德-埃文斯-波拉尼（Brønsted–Evans–Polanyi，简称BEP）关系、覆盖效应，以及从头算相图。