Computer Physics Communications, volume 236, pages 1-7

Topology-based crystal structure generator

Bushlanov Pavel V ^{1, 2}

Oganov Artem R.

Blatov Vladislav A.

Blatov Vladislav A. ^{3, 4}

Oganov A. R. ^{1, 2, 3}

Hide authors affiliations Show authors affiliations: 4 affiliations

Moscow Institute of Physics and Technology, Dolgoprudny, Moscow region 141700, Russia |

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia |

International Center for Materials Discovery, Northwestern Polytechnical University, Xi’an, Shaanxi 720072, China |

⁴

Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Molodogvardeyskaya St. 244, Samara 443100, Russia |

Publication type: Journal Article

Publication date: 2019-03-01

Elsevier

Journal: Computer Physics Communications

Quartile SCImago

Quartile WOS

Impact factor: 6.3

ISSN: 00104655

DOI: 10.1016/j.cpc.2018.09.016

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General Physics and Astronomy

Hardware and Architecture

Abstract

Abstract Crystal structure prediction is a new dynamically developing field. Two main types of crystal structure prediction methods exist: (1) based on global optimization and (2) based on data mining. It seems promising to hybridize data mining and global optimization techniques. The former generally involve no empirical information and are truly predictive, the latter rely on the databases of existing crystal structures, and are relatively fast, but prone to error, because the databases are far from complete. Furthermore, the theorist’s dream is to be as little dependent on empirical data as possible and be always capable of predicting new structures, not contained in the databases. Here we present an approach to generate an infinite number of crystal structures from a finite set of idealized periodic nets. The resulting structures are highly ordered, possess nontrivial symmetries, and often low energy. Topologically generated structures can be used for initializing evolutionary crystal structure prediction calculations, or on their own — as an extended data mining approach. The efficiency of the proposed approach in both scenarios is confirmed by a series of tests, which we also present here. As an additional enhancement to evolutionary algorithm we introduce a technique for adjusting fractions of variation operators on the fly. Tests show significant performance improvements due to both of these developments.

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Citations by journals

	1 2 3 4 5
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 5, 7.58% Journal of Physical Chemistry Letters 5 publications, 7.58%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 5, 7.58% Physical Chemistry Chemical Physics 5 publications, 7.58%
Crystal Growth and Design	Crystal Growth and Design, 4, 6.06% Crystal Growth and Design 4 publications, 6.06%
Inorganic Chemistry	Inorganic Chemistry, 4, 6.06% Inorganic Chemistry 4 publications, 6.06%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 4, 6.06% Journal of Physical Chemistry C 4 publications, 6.06%
Physical Review B	Physical Review B, 3, 4.55% Physical Review B 3 publications, 4.55%
JETP Letters	JETP Letters, 2, 3.03% JETP Letters 2 publications, 3.03%
Advanced Materials	Advanced Materials, 2, 3.03% Advanced Materials 2 publications, 3.03%
Journal of Physical Chemistry A	Journal of Physical Chemistry A, 2, 3.03% Journal of Physical Chemistry A 2 publications, 3.03%
Journal of Applied Physics	Journal of Applied Physics, 2, 3.03% Journal of Applied Physics 2 publications, 3.03%
npj Computational Materials	npj Computational Materials, 2, 3.03% npj Computational Materials 2 publications, 3.03%
Scientific Reports	Scientific Reports, 2, 3.03% Scientific Reports 2 publications, 3.03%
Computational Materials Science	Computational Materials Science, 2, 3.03% Computational Materials Science 2 publications, 3.03%
Materials Today Communications	Materials Today Communications, 2, 3.03% Materials Today Communications 2 publications, 3.03%
Journal of Computational Chemistry	Journal of Computational Chemistry, 2, 3.03% Journal of Computational Chemistry 2 publications, 3.03%
Nature Reviews Materials	Nature Reviews Materials, 1, 1.52% Nature Reviews Materials 1 publication, 1.52%
Current Opinion in Solid State and Materials Science	Current Opinion in Solid State and Materials Science, 1, 1.52% Current Opinion in Solid State and Materials Science 1 publication, 1.52%
Chemistry of Materials	Chemistry of Materials, 1, 1.52% Chemistry of Materials 1 publication, 1.52%
Materials Today	Materials Today, 1, 1.52% Materials Today 1 publication, 1.52%
Advanced Functional Materials	Advanced Functional Materials, 1, 1.52% Advanced Functional Materials 1 publication, 1.52%
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 1, 1.52% Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 1 publication, 1.52%
Comprehensive Coordination Chemistry III	Comprehensive Coordination Chemistry III, 1, 1.52% Comprehensive Coordination Chemistry III 1 publication, 1.52%
Physics and Chemistry of Minerals	Physics and Chemistry of Minerals, 1, 1.52% Physics and Chemistry of Minerals 1 publication, 1.52%
Applied Materials Today	Applied Materials Today, 1, 1.52% Applied Materials Today 1 publication, 1.52%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 1, 1.52% Journal of Physics Condensed Matter 1 publication, 1.52%
Applied Soft Computing Journal	Applied Soft Computing Journal, 1, 1.52% Applied Soft Computing Journal 1 publication, 1.52%
Fundamental Research	Fundamental Research, 1, 1.52% Fundamental Research 1 publication, 1.52%
Chemistry - A European Journal	Chemistry - A European Journal, 1, 1.52% Chemistry - A European Journal 1 publication, 1.52%
ChemistrySelect	ChemistrySelect, 1, 1.52% ChemistrySelect 1 publication, 1.52%
Physica E: Low-Dimensional Systems and Nanostructures	Physica E: Low-Dimensional Systems and Nanostructures, 1, 1.52% Physica E: Low-Dimensional Systems and Nanostructures 1 publication, 1.52%
	1 2 3 4 5

Citations by publishers

	5 10 15 20
American Chemical Society (ACS)	American Chemical Society (ACS), 20, 30.3% American Chemical Society (ACS) 20 publications, 30.3%
Elsevier	Elsevier, 12, 18.18% Elsevier 12 publications, 18.18%
Wiley	Wiley, 8, 12.12% Wiley 8 publications, 12.12%
Springer Nature	Springer Nature, 6, 9.09% Springer Nature 6 publications, 9.09%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 6, 9.09% Royal Society of Chemistry (RSC) 6 publications, 9.09%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 4, 6.06% American Institute of Physics (AIP) 4 publications, 6.06%
American Physical Society (APS)	American Physical Society (APS), 3, 4.55% American Physical Society (APS) 3 publications, 4.55%
Pleiades Publishing	Pleiades Publishing, 2, 3.03% Pleiades Publishing 2 publications, 3.03%
Oxford University Press	Oxford University Press, 2, 3.03% Oxford University Press 2 publications, 3.03%
IOP Publishing	IOP Publishing, 1, 1.52% IOP Publishing 1 publication, 1.52%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 1.52% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 1.52%
Hindawi Limited	Hindawi Limited, 1, 1.52% Hindawi Limited 1 publication, 1.52%
	5 10 15 20

We do not take into account publications that without a DOI.
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Bushlanov P. V. et al. Topology-based crystal structure generator // Computer Physics Communications. 2019. Vol. 236. pp. 1-7.

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Bushlanov P. V., Blatov V. A., Oganov A. R., Blatov V. A., Oganov A. R. Topology-based crystal structure generator // Computer Physics Communications. 2019. Vol. 236. pp. 1-7.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.cpc.2018.09.016

UR - https://doi.org/10.1016%2Fj.cpc.2018.09.016

TI - Topology-based crystal structure generator

T2 - Computer Physics Communications

AU - Bushlanov, Pavel V

AU - Blatov, Vladislav A.

AU - Oganov, Artem R.

AU - Blatov, Vladislav A.

AU - Oganov, A. R.

PY - 2019

DA - 2019/03/01 00:00:00

PB - Elsevier

SP - 1-7

VL - 236

SN - 0010-4655

ER -

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BibTex Copy

@article{2019_Bushlanov,

author = {Pavel V Bushlanov and Vladislav A. Blatov and Artem R. Oganov and Vladislav A. Blatov and A. R. Oganov},

title = {Topology-based crystal structure generator},

journal = {Computer Physics Communications},

year = {2019},

volume = {236},

publisher = {Elsevier},

month = {mar},

url = {https://doi.org/10.1016%2Fj.cpc.2018.09.016},

pages = {1--7},

doi = {10.1016/j.cpc.2018.09.016}

}

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Elsevier

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Computer Physics Communications

Quartile SCImago

Quartile WOS

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00104655 (Print)

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