Suplementary data for pyCOFBuilder: A python package for automated creation of Covalent Organic Framework models based on the reticular approach

Overview

The files in this repository compose the supporting data for the paper "pyCOFBuilder: A Python package for automated creation of Covalent Organic Framework models based on the reticular approach". This dataset contains the optimized geometries of 225 Covalent Organic Frameworks with the DDEC partial charges and the GCMC simulations of CO2 and N2 adsorption isotherms on these materials. The simulations were performed with the TraPPE/DREIDING forcefields at four temperatures (273, 298, 323, and 383 K).

Contents

CIF_FILES.zip contains 225 CIF files with DDEC partial charges;

ISOTHERM_FILES.zip contains 900 CSV files with the GCMC simulations isotherms and enthalpies of adsorption;

IAST_SELECTIVITY.zip contains 900 CSV files with the IAST CO2/N2 selectivities;

TEXTURAL_DATA.zip contains 225 CSV files with the textural data calculated by the ZEO++ software;

IMAGES.zip contains the images generated by the jupyter notebooks

Licenses

All remaining files were created by us, and are licensed under the terms of the CC-BY 4 license.

Software requirements

To create a Python environment capable of running the Jupyter notebooks, please install conda and execute

conda env create --file environment.yml