Examples for the MADAS code

This repository contains examples for the paper:

Martin Kuban, Santiago Rigamonti, and Claudia Draxl:
MADAS: a Python framework for assessing similarity in materials-science data
Digital Discovery 3, (2024), 2448-2457

Installation

Please execute:

pip install -r requirements.txt

Usage

To execute the examples, run:

jupyter notebook

and open the notebooks in the folder notebooks.

Alternatively, you can generate a pdf version via:

jupyter nbconvert --to pdf --execute notebooks/*.ipynb

Notes

To run the notebook: "comparing_web_databases_volumes.ipynb", please set an environmental variable with your API access key for the Materials Project database before starting Jupyter:

export MP_API_KEY=<YOUR_KEY>