The MOF dataset provides 10,000 structures free of charge for academic research

The Cambridge Crystallographic Data Center (CCDC) has made about 10,000 metal-organic structural structures free for academics in the new CSD MOF collection. Credit: CCDC – Cambridge Crystallographic Data Center

The Cambridge Crystallographic Data Center (CCDC) has created about 10,000 metal-organic structural frames free for academics in the new CSD MOF collection. This was published in a letter from The thing.

“We have seen an incredible increase in the number and diversity of synthesized MOFs over the past 50 years, and now the diversity of applications is also growing. We hope that access to this database will support research in this important area.” said Seth Wiggin, senior scientific editor at CCDC.

The CSD MOF collection includes crystal structure data for 10,636 MOFs from the Cambridge Structural Database (CSD). To make the data more ready for budget calculations, the structures have been simplified to space group P1 and all guests have been deprived of leaving the box only. Data are provided as single-block CIF files, along with CSV indexes, allowing researchers to search and review structures or apply analytical or learning techniques to data. The collection is built to provide a simplified and focused data set for computational research, including only 3D porous frames, instead of a complete collection of 107,980 MOFs in a complete CSD with all user-guided filtering options available in the CSD software portfolio.

To build the collection, CCDC collaborated with researchers in the Department of Chemical Engineering and Biotechnology at the University of Cambridge. Molecular mechanisms and applications surrounding porous materials such as MOF are investigated here, including their use in drug delivery systems, hydrogen storage, and carbon capture.

“It’s great to see experimentally derived structures from the CSD available for free in this MOF collection.” said dr. David Fairen-Jimenez, who runs a laboratory for adsorption and advanced materials there. “The potential of the MOF continues to be explored in a wide range of applications – and if this confidential information is made available to them on the go, it will help you in your further work.”

Indeed, reports estimate that the global financial market will grow by about 34% from 2021 to 2026, with large players from industries such as BASF and Strem Chemicals active in research and development. As this interest in the industry grows, fundamental research on understanding the properties, mechanisms, and new applications of MOF will be of increasing importance.

The CSD MOF collection is now available for download from www.ccdc.cam.ac.uk.


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More information:
Aurelia Li et al, Launch of the freely available MOF CIF collection from CSD, The thing (2021). DOI: 10.1016 / j.matt.2021.03.006

Provides CCDC – Cambridge Crystallographic Data Center

Citation: The MOF dataset provides 10,000 structures free for academic research (2021, April 8) downloaded April 8, 2021 from https://phys.org/news/2021-04-mof-free-academic.html

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