Going beyond the ordered bulk: A perspective on the use of the Cambridge Structural Database for predictive materials Design

Pallikara, Ioanna, Skelton, Jonathan M., Hatcher, Lauren E. ORCID: https://orcid.org/0000-0002-1549-9727 and Pallipurath, Anuradha R. 2024. Going beyond the ordered bulk: A perspective on the use of the Cambridge Structural Database for predictive materials Design. Crystal Growth and Design 24 (17) , pp. 6911-6930. 10.1021/acs.cgd.4c00694

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Abstract

When Olga Kennard founded the Cambridge Crystallographic Data Centre in 1965, the Cambridge Structural Database was a pioneering attempt to collect scientific data in a standard format. Since then, it has evolved into an indispensable resource in contemporary molecular materials science, with over 1.25 million structures and comprehensive software tools for searching, visualizing and analyzing the data. In this perspective, we discuss the use of the CSD and CCDC tools to address the multiscale challenge of predictive materials design. We provide an overview of the core capabilities of the CSD and CCDC software and demonstrate their application to a range of materials design problems with recent case studies drawn from topical research areas, focusing in particular on the use of data mining and machine learning techniques. We also identify several challenges that can be addressed with existing capabilities or through new capabilities with varying levels of development effort.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: https://creativecommons.org/licenses/by/4.0/, Start Date: 2024-08-19
Publisher:	American Chemical Society
ISSN:	1528-7483
Date of First Compliant Deposit:	6 September 2024
Date of Acceptance:	30 July 2024
Last Modified:	06 Sep 2024 08:15
URI:	https://orca.cardiff.ac.uk/id/eprint/171853

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