Enabling efficient exploration of metal–organic frameworks in the Cambridge Structural Database†
As the Cambridge Structural Database reaches a record number of one million deposited structures in 2019, the metal–organic frameworks (MOFs) community sees its own pool of synthesised structures continue to grow to almost 100 000 entries. The increasing number of MOFs being synthesised paved the way to an entire computational research field based on high-throughput screenings in order to i) find the best structure for a given application, ii) uncover structure–property trends to guide experimentalists towards a more rational design of MOFs. In this sense, the CSD has become a treasure trove in which computational researchers are trying to find the most relevant data. However, the wealth of information and possibilities combined with the lack of guidelines can be overwhelming and misleading, for new and experienced researchers in the field alike. In this tutorial review, we aim to look at the different ways the CSD has been used so far by the community, to present the most useful tools for efficient exploration of the CSD for MOFs applications and the future possible developments to further enhance the discovery of MOFs.
- This article is part of the themed collections: 2020 Highlight article collection and The Cambridge Structural Database - A wealth of knowledge gained from a million structures