Computation-Ready MOFs Dataset from the CCDC Updated – Now 17% Bigger

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Written by

Seth Wiggin

Posted on

October 18, 2022

The CSD MOF collection that contains the crystal structure data of MOFs which is curated, prepared, and ready for computational analyses, has been updated and is now 17% bigger. This resource is free of charge for academic research.

In March 2021 the Cambridge Crystallographic Data Centre released the CSD MOF collection. This resource, free for academic research, included over 10,600 3D MOF crystal structures, with significant void space, all prepared and ready for high-throughput computational analysis.

How the CSD MOFs computation ready collection is prepared

The dataset was prepared from the Cambridge Structural Database, or CSD, the world’s database of small-molecule organic and metal-organic crystal structures. All structures are from experimental results, collated from the published scientific literature, and by direct deposit from scientists around the world. Each is then curated and annotated by experts to make it more findable and accessible to humans and machines, for example by adding common names, 2D diagram representations and more.

The dataset has now been updated, and now stands at 12,505 structures — a 17% increase.

For commercial users, or those who want even more, the full CSD database contains over 100,000 MOF-like frameworks, including some more diverse structures such as 1D and 2D frameworks, or disordered structures.

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