Welcome to HTMACat-kit’s documentation!
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.