This script parses .cif files based on structure type and creates a CSV table with site compositions, and heat maps for each site and a heat map for compositions. Run the main.py file with (i) a folder containing the same-structure-type CIFs in the same directory as the main.py file (cif-site-analyzer).

The current README.md serves as a tutorial and documentation - last updated June 24, 2025

The code is designed for interactive use without the need to write any code.

Any .cif files.

Download or clone the repository.

cd into the project directory:

cd cif-site-analyzer

Create and activate a new conda environment:

conda create -n cif_site_analyzer_env python=3.13
conda activate cif_site_analyzer_env

It's simple. The only command required is the following:

pip install .

The above command will automatically install the dependencies listed in requirements/pip.txt.

Verify the installation:

pip list

While cif_site_analyzer_env is activated in terminal window, type site_analyzer and answer the prompts!

If you use CIF Site Analyzer in your ressearch please cite the following :) https://link.springer.com/article/10.1007/s40192-025-00400-x#citeas