Matching MOFs from the NIST-ISODB to the CSD

Notebooks supporting the article Data-driven matching of experimental crystal structures and gas adsorption isotherms of metal-organic frameworks by Daniele Ongari, Leopold Talirz, Kevin Maik Jablonka, Daniel W. Siderius, and Berend Smit.

• ChemRxiv: 10.26434/chemrxiv-2021-gs0wj
• J. Chem. Eng. Data: 10.1021/acs.jced.1c00958

Python environment

Install the conda environment as:

conda env create -f environment.yml

and, for development purpose, update the file with:

conda env export --name isodb_csd  > environment.yml