Pallikara, I., Skelton, J.M., Hatcher, L.E. et al. (1 more author) (2024) Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design. Crystal Growth & Design, 24 (17). pp. 6911-6930. ISSN 1528-7483
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.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 . |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 24 Jan 2025 16:24 |
Last Modified: | 24 Jan 2025 16:24 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.cgd.4c00694 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:222239 |