Computational Chemistry Utilities¶

Computational Chemistry Utilities (ccu) provides useful classes and functions for common workflows in computational chemistry with a focus on computational catalysis.

ccu requires: Python 3.10+.

PyPI package name: comp-chem-utils

Features¶

ccu provides tools for adsorption studies,

free energy diagrams,

_images/fancyplots_fed.png

thermodynamic property calculations,

_images/chempot.gif

and more.

Documentation¶

Get Started: install and start using ccu
How-to Guides: step-by-step guides for how to use ccus features
Tutorials (WIP): hands-on lessons to develop familiarity with ccu
Reference: package index, CLI command help, ccu configuration
Concepts (WIP): discussion of key topics