Computer Physics Communications, volume 183, issue 10, pages 2063-2070

CALYPSO: A method for crystal structure prediction

Yanchao Wang Yanchao ¹

Jian Lv ¹

Li Zhu ¹

Yan-Ming Ma ¹

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State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |

Publication type: Journal Article

Publication date: 2012-10-01

Elsevier

Journal: Computer Physics Communications

Quartile SCImago

Quartile WOS

Impact factor: 6.3

ISSN: 00104655

DOI: 10.1016/j.cpc.2012.05.008

Copy DOI

General Physics and Astronomy

Hardware and Architecture

Abstract

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g. particle-swarm optimization algorithm, symmetry constraints on structural generation, bond characterization matrix on elimination of similar structures, partial random structures per generation on enhancing structural diversity, and penalty function, etc.) for global structural minimization from scratch. All of these techniques have been demonstrated to be critical to the prediction of global stable structure. We have implemented these techniques into the CALYPSO code. Testing of the code on many known and unknown systems shows high efficiency and the highly successful rate of this CALYPSO method [Y. Wang, J. Lv, L. Zhu, Y. Ma, Phys. Rev. B 82 (2010) 094116] [29]. In this paper, we focus on descriptions of the implementation of CALYPSO code and why it works.

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Citations by journals

	20 40 60 80 100 120 140 160 180
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 170, 8.21% Physical Chemistry Chemical Physics 170 publications, 8.21%
Physical Review B	Physical Review B, 142, 6.86% Physical Review B 142 publications, 6.86%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 103, 4.97% Journal of Physical Chemistry C 103 publications, 4.97%
Computational Materials Science	Computational Materials Science, 87, 4.2% Computational Materials Science 87 publications, 4.2%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 55, 2.66% Journal of Physical Chemistry Letters 55 publications, 2.66%
RSC Advances	RSC Advances, 50, 2.41% RSC Advances 50 publications, 2.41%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 48, 2.32% Journal of Physics Condensed Matter 48 publications, 2.32%
Journal of Chemical Physics	Journal of Chemical Physics, 43, 2.08% Journal of Chemical Physics 43 publications, 2.08%
Journal of Materials Chemistry C	Journal of Materials Chemistry C, 42, 2.03% Journal of Materials Chemistry C 42 publications, 2.03%
Scientific Reports	Scientific Reports, 41, 1.98% Scientific Reports 41 publications, 1.98%
Inorganic Chemistry	Inorganic Chemistry, 41, 1.98% Inorganic Chemistry 41 publications, 1.98%
Journal of Materials Chemistry A	Journal of Materials Chemistry A, 38, 1.83% Journal of Materials Chemistry A 38 publications, 1.83%
Chinese Physics B	Chinese Physics B, 35, 1.69% Chinese Physics B 35 publications, 1.69%
Nanoscale	Nanoscale, 34, 1.64% Nanoscale 34 publications, 1.64%
Solid State Communications	Solid State Communications, 33, 1.59% Solid State Communications 33 publications, 1.59%
Journal of Alloys and Compounds	Journal of Alloys and Compounds, 33, 1.59% Journal of Alloys and Compounds 33 publications, 1.59%
Physical Review Materials	Physical Review Materials, 32, 1.55% Physical Review Materials 32 publications, 1.55%
Journal of the American Chemical Society	Journal of the American Chemical Society, 28, 1.35% Journal of the American Chemical Society 28 publications, 1.35%
ACS applied materials & interfaces	ACS applied materials & interfaces, 27, 1.3% ACS applied materials & interfaces 27 publications, 1.3%
Physical Review Letters	Physical Review Letters, 24, 1.16% Physical Review Letters 24 publications, 1.16%
Journal of Physical Chemistry A	Journal of Physical Chemistry A, 24, 1.16% Journal of Physical Chemistry A 24 publications, 1.16%
Journal of Applied Physics	Journal of Applied Physics, 23, 1.11% Journal of Applied Physics 23 publications, 1.11%
Physics Letters, Section A: General, Atomic and Solid State Physics	Physics Letters, Section A: General, Atomic and Solid State Physics, 22, 1.06% Physics Letters, Section A: General, Atomic and Solid State Physics 22 publications, 1.06%
Chemistry of Materials	Chemistry of Materials, 21, 1.01% Chemistry of Materials 21 publications, 1.01%
npj Computational Materials	npj Computational Materials, 20, 0.97% npj Computational Materials 20 publications, 0.97%
Molecular Physics	Molecular Physics, 17, 0.82% Molecular Physics 17 publications, 0.82%
Chemical Physics Letters	Chemical Physics Letters, 17, 0.82% Chemical Physics Letters 17 publications, 0.82%
Computer Physics Communications	Computer Physics Communications, 16, 0.77% Computer Physics Communications 16 publications, 0.77%
Nature Communications	Nature Communications, 16, 0.77% Nature Communications 16 publications, 0.77%
	20 40 60 80 100 120 140 160 180

Citations by publishers

	50 100 150 200 250 300 350 400 450
Elsevier	Elsevier, 442, 21.34% Elsevier 442 publications, 21.34%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 383, 18.49% Royal Society of Chemistry (RSC) 383 publications, 18.49%
American Chemical Society (ACS)	American Chemical Society (ACS), 361, 17.43% American Chemical Society (ACS) 361 publications, 17.43%
American Physical Society (APS)	American Physical Society (APS), 219, 10.57% American Physical Society (APS) 219 publications, 10.57%
Springer Nature	Springer Nature, 153, 7.39% Springer Nature 153 publications, 7.39%
IOP Publishing	IOP Publishing, 153, 7.39% IOP Publishing 153 publications, 7.39%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 98, 4.73% American Institute of Physics (AIP) 98 publications, 4.73%
Wiley	Wiley, 87, 4.2% Wiley 87 publications, 4.2%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 32, 1.55% Multidisciplinary Digital Publishing Institute (MDPI) 32 publications, 1.55%
Taylor & Francis	Taylor & Francis, 25, 1.21% Taylor & Francis 25 publications, 1.21%
Frontiers Media S.A.	Frontiers Media S.A., 12, 0.58% Frontiers Media S.A. 12 publications, 0.58%
World Scientific	World Scientific, 10, 0.48% World Scientific 10 publications, 0.48%
Proceedings of the National Academy of Sciences (PNAS)	Proceedings of the National Academy of Sciences (PNAS), 10, 0.48% Proceedings of the National Academy of Sciences (PNAS) 10 publications, 0.48%
Oxford University Press	Oxford University Press, 8, 0.39% Oxford University Press 8 publications, 0.39%
Chinese Physical Society	Chinese Physical Society, 8, 0.39% Chinese Physical Society 8 publications, 0.39%
Walter de Gruyter	Walter de Gruyter, 5, 0.24% Walter de Gruyter 5 publications, 0.24%
Pleiades Publishing	Pleiades Publishing, 5, 0.24% Pleiades Publishing 5 publications, 0.24%
International Union of Crystallography (IUCr)	International Union of Crystallography (IUCr), 3, 0.14% International Union of Crystallography (IUCr) 3 publications, 0.14%
Physical Society of Japan	Physical Society of Japan, 3, 0.14% Physical Society of Japan 3 publications, 0.14%
Science in China Press	Science in China Press, 3, 0.14% Science in China Press 3 publications, 0.14%
Japan Society of Applied Physics	Japan Society of Applied Physics, 3, 0.14% Japan Society of Applied Physics 3 publications, 0.14%
Cambridge University Press	Cambridge University Press, 2, 0.1% Cambridge University Press 2 publications, 0.1%
IEEE	IEEE, 2, 0.1% IEEE 2 publications, 0.1%
American Association for the Advancement of Science (AAAS)	American Association for the Advancement of Science (AAAS), 2, 0.1% American Association for the Advancement of Science (AAAS) 2 publications, 0.1%
Hans Publishers	Hans Publishers, 2, 0.1% Hans Publishers 2 publications, 0.1%
Annual Reviews	Annual Reviews, 2, 0.1% Annual Reviews 2 publications, 0.1%
Research Square Platform LLC	Research Square Platform LLC, 2, 0.1% Research Square Platform LLC 2 publications, 0.1%
Beilstein-Institut	Beilstein-Institut, 2, 0.1% Beilstein-Institut 2 publications, 0.1%
American Vacuum Society	American Vacuum Society, 1, 0.05% American Vacuum Society 1 publication, 0.05%
	50 100 150 200 250 300 350 400 450

We do not take into account publications without a DOI.
Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
Statistics recalculated weekly.

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GOST |

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GOST Copy

Wang Yanchao Y. et al. CALYPSO: A method for crystal structure prediction // Computer Physics Communications. 2012. Vol. 183. No. 10. pp. 2063-2070.

GOST all authors (up to 50) Copy

Wang Yanchao Y., Lv J., Zhu L., Ma Y. CALYPSO: A method for crystal structure prediction // Computer Physics Communications. 2012. Vol. 183. No. 10. pp. 2063-2070.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.cpc.2012.05.008

UR - https://doi.org/10.1016/j.cpc.2012.05.008

TI - CALYPSO: A method for crystal structure prediction

T2 - Computer Physics Communications

AU - Wang Yanchao, Yanchao

AU - Lv, Jian

AU - Zhu, Li

AU - Ma, Yan-Ming

PY - 2012

DA - 2012/10/01 00:00:00

PB - Elsevier

SP - 2063-2070

IS - 10

VL - 183

SN - 0010-4655

ER -

BibTex |

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BibTex Copy

@article{2012_Wang Yanchao,

author = {Yanchao Wang Yanchao and Jian Lv and Li Zhu and Yan-Ming Ma},

title = {CALYPSO: A method for crystal structure prediction},

journal = {Computer Physics Communications},

year = {2012},

volume = {183},

publisher = {Elsevier},

month = {oct},

url = {https://doi.org/10.1016/j.cpc.2012.05.008},

number = {10},

pages = {2063--2070},

doi = {10.1016/j.cpc.2012.05.008}

}

MLA

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MLA Copy

Wang Yanchao, Yanchao, et al. “CALYPSO: A method for crystal structure prediction.” Computer Physics Communications, vol. 183, no. 10, Oct. 2012, pp. 2063-2070. https://doi.org/10.1016/j.cpc.2012.05.008.

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Publisher

Elsevier

Journal

Computer Physics Communications

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Quartile WOS

Impact factor

6.3

ISSN

00104655 (Print)