Issue 43, 2020

The CSD and knowledge databases: from answers to questions

Abstract

We discuss a general scheme of extracting new knowledge on crystal structures from crystallographic databases. We exemplify the proposed scheme by creating a knowledge database that contains a number of structural descriptors, which reflect geometrical and topological properties of coordination compounds. The initial crystallographic information on 7690 crystal structures was retrieved mainly from the Cambridge Structural Database and processed with the ToposPro program package. We have used a number of machine learning methods to develop a predictive scheme and proved that the Random Forest method provides the best prediction of the overall topological properties (dimensionality and underlying topology) of coordination networks. We show how the developed knowledge database and predictive scheme can be considered as a prototype of an artificial intelligence system, which can be used to answer typical questions that arise in the design of coordination compounds.

Graphical abstract: The CSD and knowledge databases: from answers to questions

Supplementary files

Article information

Article type
Paper
Submitted
21 ก.พ. 2563
Accepted
02 เม.ย. 2563
First published
02 เม.ย. 2563

CrystEngComm, 2020,22, 7298-7307

The CSD and knowledge databases: from answers to questions

A. P. Shevchenko, R. A. Eremin and V. A. Blatov, CrystEngComm, 2020, 22, 7298 DOI: 10.1039/D0CE00265H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements