Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Abstract

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search, and derived through semiautomated reconstruction of disordered structures using a topology-based crystal generator. In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.

Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs

“…This MOF database was recently updated to include 14 142 3-D structures collected from the CoRE MOF database users, and the updates of the CSD in addition to the Web of Science search for the terms ''porous organic polymer'' and ''metal-organic frameworks''. 11 Solvent removal, optimization of some structures after the bound solvent removal, semi-automated restoration of disordered structures, and removal of duplicate structures were performed to curate MOFs. 11 The second database was referred to as the CSD non-disordered MOF subset, 12 which was provided with a Python script to remove solvents from the structures.…”

“…11 Solvent removal, optimization of some structures after the bound solvent removal, semi-automated restoration of disordered structures, and removal of duplicate structures were performed to curate MOFs. 11 The second database was referred to as the CSD non-disordered MOF subset, 12 which was provided with a Python script to remove solvents from the structures. A set of 54 808 MOFs (CSD version 5.37) containing 1-D, 2-D, and 3-D MOFs was released.…”

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

“…", 104 but this definition is not universally accepted. 104,105 The most common method to search for MOFs in the CSD is to use a chemical bond criteria; 10, [106][107][108] MOFs usually have a metal atom connected to specific atoms and/or ligands, which can be searched for in the database. For example, carboxylate-based linkers coordinated to metals can be found using the CSD Python API or ConQuest.…”

“…(1) The method used for the removal of solvent is too aggressive, in that the structural integrity of the framework without solvent may become questionable for some structures. 119 The newly updated CoRE MOF database 108 contains structures with and without bound solvents. (2) Redundant duplicate structures are present.…”

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

“…It is our hope that this study will motivate more theoretical and experimental work in the development of Zn-HOI materials for potential applications in biotechnology. More generally, we show here using this particular example that such an approach can be adopted to systematic searches of existing databases such as the Organic Materials Database [35][36][37][38][39], the Open Quantum Materials Database [40], the Materials Project [41], Computational 2D Materials Database [42], 2DMetPedia [43], the Novel Materials Discovery (NOMAD) [44], Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) [45], Crystallography Open Database [46], Polymer Dataset (Khazana) [47], with a specific set of physical and chemical properties in mind.…”