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.
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), .
(doi:10.1021/cg060313r).
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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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
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Date deposited: 05 Feb 2013 13:35
Last modified: 15 Mar 2024 03:44
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Author:
W. D. Sam Motherwell
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