Structure prediction of crystals, surfaces and nano-particles
Structure prediction of crystals, surfaces and nano-particles
We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue 'Dynamic in situ microscopy relating structure and function'.
crystals, structural chemistry, structure prediction
Woodley, Scott M.
6cb30462-3e99-4832-bed7-233d6f00074e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Catlow, C.R.A.
e7bf93ac-edd4-4a53-86df-11199f1639e9
11 December 2020
Woodley, Scott M.
6cb30462-3e99-4832-bed7-233d6f00074e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Catlow, C.R.A.
e7bf93ac-edd4-4a53-86df-11199f1639e9
Woodley, Scott M., Day, Graeme M. and Catlow, C.R.A.
(2020)
Structure prediction of crystals, surfaces and nano-particles.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 378 (2186), [20190600].
(doi:10.1098/rsta.2019.0600).
Abstract
We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue 'Dynamic in situ microscopy relating structure and function'.
Text
CRYSTAL STRUCTURE PREDICTIONaccepted
- Accepted Manuscript
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Accepted/In Press date: 19 June 2020
e-pub ahead of print date: 26 October 2020
Published date: 11 December 2020
Additional Information:
Publisher Copyright:
© 2020 The Author(s).
Keywords:
crystals, structural chemistry, structure prediction
Identifiers
Local EPrints ID: 441856
URI: http://eprints.soton.ac.uk/id/eprint/441856
ISSN: 1364-503X
PURE UUID: 30b859c0-5e4c-43ce-a57f-98fc840b3898
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Date deposited: 30 Jun 2020 16:31
Last modified: 06 Jun 2024 01:50
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Contributors
Author:
Scott M. Woodley
Author:
C.R.A. Catlow
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