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 690 metal-organic frameworks taken from the CoRE MOF 2014 database. The simulations were performed with two force fields (UFF and DREIDING), six partial charge schemes (no charges, Qeq, EQeq, DDEC, MPNN, and PACMOF), and three temperatures (273, 298, 323 K).

Contents

• CIF_FILES/ contains 6 folders (NEUTRAL, DDEC, EQeq, Qeq, MPNN, and PACMOF), each one with 690 CIF files;
• FORCEFIELDS/ contains 2 folders (UFF and DREIDING) with the definition of the forcefields;
• INPUT_FILES/ contains 49,680 input files for the GCMC simulations;
• ISOTHERM_FILES/ contains 49,680 adsorption isotherms resulting from the GCMC simulation;
• ENTHALPY_FILES/ contains 49,680 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 PACMOF, MPNN, 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 install conda and execute

conda env create --file environment.yml

Usage instructions

Execute the command below to run JupyterLab in the appropriate Python environment.

conda run --name crafted jupyter-lab