Adsorption Analysis Tool

This tool reads XYZ files of adsorption systems and cluster them using K-Means and other auxiliary Machine Learning techniques.

Respository contents

• data: contains example dataset for reference
• figures: holds figures used in the documentation
• libs: has core files for the main program

Python files

• adsorption_analysis.py: main file
• libs/adsorption.py: contains adsorption mode clustering routines
• libs/cluster.py: source code for the Cluster class used throughout the code
• libs/xyz_tools.py: auxiliary functions to work with XYZ files

User guide

• userguide.md: recommended if reading from GitHub page
• userguide.html: recommended if reading off-line

Other files

• LICENSE: contains the license for the repository
• README.txt: this file
• environment.yml: used to install the necessary dependencies
• example_input.json: an example input file