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An experiment in crystal structure prediction by popular vote

An experiment in crystal structure prediction by popular vote
An experiment in crystal structure prediction by popular vote
The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an international crystallographic conference. The surprising result of the test was that the experimentally observed crystal structures were the least popular of five choices for the two molecules included in the test, casting doubt on the reliability of crystallographic intuition as a complement to computational methods in crystal structure prediction.
1528-7483
1985-1990
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W. D. Sam
cda65012-40da-4ad0-b9fa-01ad681ad1f5
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W. D. Sam
cda65012-40da-4ad0-b9fa-01ad681ad1f5

Day, Graeme M. and Motherwell, W. D. Sam (2006) An experiment in crystal structure prediction by popular vote. Crystal Growth & Design, 6 (9), 1985-1990. (doi:10.1021/cg060313r).

Record type: Article

Abstract

The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an international crystallographic conference. The surprising result of the test was that the experimentally observed crystal structures were the least popular of five choices for the two molecules included in the test, casting doubt on the reliability of crystallographic intuition as a complement to computational methods in crystal structure prediction.

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More information

e-pub ahead of print date: 22 August 2006
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343451
URI: http://eprints.soton.ac.uk/id/eprint/343451
ISSN: 1528-7483
PURE UUID: 73f2ae5c-0aa8-4463-991e-112c11bca1a4
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Feb 2013 13:35
Last modified: 17 Dec 2019 01:38

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