DOI: 10.5281/zenodo.6908727
title: ab initio REPEAT Charge MOF Database (ARC-MOF)

description: This is a database of ~280,000 MOFs which have been either experimentally characterized or computationally generated, spanning all publicly available MOF databases. DFT-derived REPEAT charges, adsorption data, and various descriptors are available for all MOFs.



all_structures_1.tar.gz and all_structures_2.tar.gz – these are the cif files that were considered to compose the “entire known design space” of MOFs, with any bad structures removed (split into two separate tarballs since it is a lot of data).

ARCMOF_20220610.tar.gz – these are all of the cif files with REPEAT charges composing ARC-MOF.

flig-clusters.csv, func-clusters.csv, geo-clusters.csv, mc-clusters.csv – Each file indicates for each MOF which cluster it belongs to, and whether the MOF is present in ARC-MOF. This is done for each "type" of MOF chemistry and for the geometric properties. Clusters with a negative value indicate the MOF does not belong to any cluster (i.e., it is assumed to be "unique").

all_topology_lists.csv – a csv file containing the topology reported by the filename of applicable structures, and the topology reported by CrystalNets.jl

ML_test_set.tar.gz – these are the cif files (with REPEAT charges) of the MOFs in the diverse-mc subset, but missing from ARC-MOF (for the purposes of a ML test set for the prediction of metal charges). 

geometric_properties.csv – a csv file containing geometric descriptors computed for this study for all MOFs. The csv file also indicates which MOFs are present in ARC-MOF, and the order in which they were chosen for the farthest point sampling (up to 100K MOFs).

RACs.csv – See geometric_properties.csv description. Same type of file, but with the RAC descriptors.

RDFs.csv – The RDFs for each MOF, using several atomic properties. Some atomic properties are not available for all elements. In the cases where the atomic property is not available for a particular structure, no value is assigned.

methane.csv, methane_purification-CH4.csv, methane_purification_CO2.csv, post_comb_vsa-CO2.csv, post_comb_vsa-N2.csv, pre_comb_4040-CO2.csv, pre_comb_4040-H2.csv, landfill-CH4.csv, landfill-CO2.csv – these are csv files of the raw uptake data and various temperature, pressure conditions (with standard deviations) for each gas separation process specified in the file overall_process.csv.

overall_process.csv – This is a csv file of the adsorption properties of the MOFs. Particularly, the csv files contain the working capacity (mmol/g_working_capacity) and selectivity of each MOF for each of the five process conditions.

mc-diverse-set.csv, func-diverse-set.csv – csv files containing which MOFs are present in each diverse set (from farthest point sampling of the MOFs based on either their functional group chemistry or metal chemistry). The file indicates which MOFs are present in ARC-MOF and which are not.

ARC-MOF_Dim.csv – Dimensionality of MOFs in ARC-MOF determined using the CSD Python API, as implemented in https://github.com/uowoolab/MOF-Dimension-Analyzer. 


Version history of repository:

v2 -- added file: "all_topology_lists.csv"

v3 -- added file: "ML_test_set.tar.gz"

v4 -- replaced file: "ML_test_set.tar.gz". Originally incorrect repository of cifs

v5 -- A slightly updated version of ARC-MOF has been provided. Some MOFs were removed from ARC-MOF due to structural errors. Some MOFs in ARC-MOF containing Sm were updated, as they had incorrectly assigned charges. Additional MOFs from all_structures containing Sm were added to ARC-MOF.

v6 -- Updated version of ARC-MOF. Removed of all m29 structures from the Boyd-Woo database, since the inorganic SBU is not known to exist.

v7 -- Added dimensionality information.