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Issue 15, 2015
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New knowledge and tools for crystal design: local coordination versus overall network topology and much more

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Abstract

The problem of predicting crystal structures is discussed in the context of artificial intelligence systems. The steps of creation of an expert system are considered as applied to crystal design, where the crucial step is the invention of new structure descriptors. A number of such descriptors proposed quite recently are listed; most of them characterize local coordination or overall topology of the structure network. An important part of the expert system is the knowledge database that contains correlations between the descriptors; it is used by a computer analyzer, the inference machine, to make a conclusion about the possibility of obtaining a particular structural motif. All the steps for developing the expert system are illustrated with the analysis of 811 cyanide complexes and examples of the structure prediction are given.

Graphical abstract: New knowledge and tools for crystal design: local coordination versus overall network topology and much more

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The article was received on 06 Dec 2014, accepted on 11 Feb 2015 and first published on 23 Feb 2015


Article type: Highlight
DOI: 10.1039/C4CE02418D
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CrystEngComm, 2015,17, 2913-2924

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    New knowledge and tools for crystal design: local coordination versus overall network topology and much more

    E. V. Alexandrov, A. P. Shevchenko, A. A. Asiri and V. A. Blatov, CrystEngComm, 2015, 17, 2913
    DOI: 10.1039/C4CE02418D

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