Structure prediction of crystals, surfaces and nanoparticles | Zendy

Scott M. Woodley | Zendy; Graeme M. Day | Zendy; C. Richard A. Catlow | Zendy

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Structure prediction of crystals, surfaces and nanoparticles

Author(s) -

Scott M. Woodley,

Graeme M. Day,

C. Richard A. Catlow

Publication year - 2020

Publication title -

philosophical transactions of the royal society a mathematical physical and engineering sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.074

H-Index - 169

eISSN - 1471-2962

pISSN - 1364-503X

DOI - 10.1098/rsta.2019.0600

Subject(s) - nanoparticle , field (mathematics) , computer science , function (biology) , nanotechnology , current (fluid) , materials science , physics , mathematics , evolutionary biology , pure mathematics , biology , thermodynamics

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 ‘Dynamicin situ microscopy relating structure and function’.

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