CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks

Overview

The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of CO2 and N2 adsorption isotherms on 726 metal-organic frameworks taken from the CoRE MOF 2014 database. The simulations were performed with two force fields (UFF and DREIDING), four partial charge schemes (no charge, Qeq, EQeq, and DDEC), and three temperatures (273, 298, 323 K).

Contents

• CIF_FILES/ contains 4 folders (NEUTRAL, DDEC, EQeq, and Qeq), each one with 726 CIF files;
• FORCEFIELDS/ contains 2 folders (UFF and DREIDING) with the definition of the forcefields;
• INPUT_FILES/ contains 34,848 input files for the GCMC simulations;
• ISOTHERM_FILES/ contains 34,848 adsorption isotherms resulting from the GCMC simulation;
• ENTHALPY_FILES/ contains 34,848 enthalpies of adsorption from the isotherms;
• RAC_DBSCAN/ contains the RAC and geometrical descriptors to perform the t-NSE + DBSCAN analysis;

Licenses

The CIF files in the DDEC folder were downloaded from CoRE MOF 2014 and are licensed under the terms of the Creative Commons Attribution 4.0 International license (CC-BY-4.0).

Dalar Nazarian, Jeffrey S. Camp, & David S. Sholl. (2016). Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2014 DDEC Database [Data set]. Zenodo. <https://doi.org/10.5281/zenodo.3986573>

The CO2.def and N2.def forcefield files were downloaded from RASPA and are licensed under the terms of the MIT license.

RASPA: a molecular-dynamics, monte-carlo and optimization code for nanoporous materials.
Copyright (C) 2006-2019 David Dubbeldam, Sofia Calero, Thijs Vlugt, Donald E. Ellis, and Randall Q. Snurr.

The CIF files in the Qeq, EQeq and NEUTRAL folders were derived from those in the DDEC folder and are licensed under the terms of the Creative Commons Attribution 4.0 International license (CC-BY-4.0).

All remaining files are licensed under the terms of the CDLA-Sharing-1.0 license.

Software requirements

In order to create a Python environment capable of running the Jupyter notebooks, please execute

python3 -m venv crafted_env
source crafted_env/bin/activate
pip install -r requirements.txt

or

conda env create --file environment.yml
conda activate crafted

depending on your preferred dependency management tool.

Usage instructions

In the appropriate Python environment (see above), execute

jupyter-lab

and open the desired Jupyter notebook.