📌 1. Introduction

A high-throughput modeling, calculation, and analysis framework for catalytic reaction processes, it provides key tools for high-throughput design and screening of catalytic materials. The software mainly includes functional modules such as surface structure analysis and information extraction, catalytic surface and various adsorption model construction, automatic construction of primitive reaction processes, automatic extraction of computational data and automatic extraction and construction of descriptors.The software can perform the following computational workflows: adsorption energy calculation and analysis workflow, primitive reaction calculation and analysis workflow, high throughput calculation and automated analysis of adsorption energy and reaction potential of catalytic primitive reaction processes, etc.

🚀 2. Installation Guide

2.1 Environment

Python >= 3.6, <=3.9
ase >= 3.19
numpy >= 1.20.0
networkx >=2.1
scipy >= 0.1
spglib >= 0.1
ruamel.yaml > 0.15
rdkit >= 2022.3.3
typer[all] >= 0.6
scikit-learn >= 1.0.1

2.2 Installation

Install from PyPI

pip install HTMACat

or install from source code

# master branch
pip install -U git+https://github.com/stanfordbshan/HTMACat-kit.git@master
# or dev branch
pip install -U git+https://github.com/stanfordbshan/HTMACat-kit.git@dev

⚡ 3. Getting started

Please Visit HTMACat-kit’s documentation for more information.

❤️ Author

• Jiaqiang Yang email:jqyang_hust@hust.edu.cn
• Feifeng Wu email:wufeifeng_hust@163.com
• Bin Shan email:bshan@mail.hust.edu.cn
• Zhaojie Wang email:yczgwangzhaojie@163.com
• Yuxiao Lan email:husterlanxxt@163.com
• Haojie Li email:1197946404@qq.com
• Zhang Liu email:zhangliu@hust.edu.cn
• Zhihong Zhang email:zhihongzh_chem@126.com

🐤 Links

• Materials Design and Nano-Manufacturing Center@HUST:http://www.materialssimulation.com/
• Pypi homepage for HTMACat project:https://pypi.org/project/HTMACat/
• HTMACat-kit’s documentation:https://stanfordbshan.github.io/HTMACat-kit/