Analysis of MOF Databases for High-Throughput Screening of Materials for Gas Separations

Our new publication on computation-ready MOF databases (DBs) is available: Altintas C., Avci G., Daglar H., Azar A., Erucar I., Velioglu S. and Keskin S. “An Extensive Comparative Analysis of Two MOF Databases: High-Throughput Screening of Computation-Ready MOFs for CH4 and H2 Adsorption” Journal of Materials Chemistry A accepted (2019). In this work, we aimed to provide an extensive comparative analysis of the two computation-ready MOF DBs to clearly show how and why the DBs differently modified the same MOFs and guide the users to choose either of the computation-ready MOFs from the two DBs depending on their purpose of molecular simulations. This paper was also selected as 2019 Journal of Materials Chemistry A HOT Papers. Here is the link.

Graphical abstract: An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption

An excel file listing and categorizing all problematic MOFs in five cases, the case descriptions, the refcodes of MOFs categorized in each case, common names of MOFs if available, chemical formulae of MOFs, types of the solvent molecules and charge balancing ions present in MOFs, the links corresponding to experimental synthesis papers of MOFs, information about the stability of MOF that we derived from the literature if available and our comments/remarks about the structures is available through this link. We also  provided a RAR file that contains the computation-ready structures for 54 MOFs that we modified in the above link.

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