CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials (Q6703950)

OverviewThe files in this repository compose theCharge-dependent,Reproducible,Accessible,Forcefield-dependent, andTemperature-dependentExploratoryDatabase (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 and 667 covalent organic frameworks taken from the CURATED-COFs 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).ContentsCIF_FILES/contains 6 folders (NEUTRAL, DDEC, EQeq, Qeq, MPNN, and PACMOF), each one with 1357 CIF files;FORCEFIELDS/contains 2 folders (UFF and DREIDING) with the definition of the forcefields;INPUT_FILES/contains 97,704 input files for the GCMC simulations;ISOTHERM_FILES/contains 97,704 adsorption isotherms resulting from the GCMC simulation;ENTHALPY_FILES/contains 97,704 enthalpies of adsorption from the isotherms;RAC_DBSCAN/contains the RAC and geometrical descriptors to perform the t-NSE + DBSCAN analysis;LicensesThe 690 MOF-related CIF files in theDDECfolder were downloaded fromCoRE-MOF-2014and are licensed under the terms of the Creative Commons Attribution 4.0 International license (CC-BY-4.0). The 667 COF-related CIF files in theNEUTRALfolder were downloaded fromCURATED-COFsand are licensed under the terms of the MIT license (MIT).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.3986573Ongari, Daniele, et al. "Building a consistent and reproducible database for adsorption evaluation in covalent–organic frameworks." ACS Central Science 5.10 (2019): 1663-1675.https://doi.org/10.1021/acscentsci.9b00619Ongari, Daniele, Leopold Talirz, and Berend Smit. "Too many materials and too many applications: An experimental problem waiting for a computational solution." ACS Central Science 6.11 (2020): 1890-1900.https://doi.org/10.1021/acscentsci.0c00988TheCO2.defandN2.defforcefield files were downloaded fromRASPAand are licensed under the terms of theMITlicense.Dubbeldam, David, et al. "RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials." Molecular Simulation 42.2 (2016): 81-101.https://doi.org/10.1080/08927022.2015.1010082The remaining MOF-related CIF files in thePACMOF,MPNN,Qeq,EQeqandNEUTRALfolders were derived from those in theDDECfolder and are licensed under the terms of the Creative Commons Attribution 4.0 International license (CC-BY-4.0) from the CoRE-MOF-2014 subset. The remaining COF-related CIF files in thePACMOF,MPNN,Qeq,EQeqandDDECfolders were derived from those in theNEUTRALfolder and are licensed under the terms of the MIT license (MIT) from the CURATED-COFs subset.All remaining files were created by us, and are licensed under the terms of theCDLA-Sharing-1.0license.Software requirementsIn order to create a Python environment capable of running the Jupyter notebooks, please installcondaand executeconda env create --file environment.ymlUsage instructionsExecute the command below to run JupyterLab in the appropriate Python environment.conda run --name crafted jupyter-lab