XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

Falls, Zackary; Lonie, David C.; Avery, Patrick; Shamp, Andrew; Zurek, Eva

doi:10.1016/j.cpc.2015.09.018

Title: XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction

Abstract

This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.

Authors:

Falls, Zackary ^[1]; Lonie, David C. ^[2]; Avery, Patrick ^[1]; Shamp, Andrew ^[1]; Zurek, Eva ^[1]

State Univ. of New York (SUNY), Buffalo, NY (United States). Dept. of Chemistry
Kitware Inc., Clifton Park, NY (United States)

Publication Date:: Fri Oct 23 00:00:00 EDT 2015

Research Org.:: Carnegie Inst. of Science, Argonne, IL (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1379185

Alternate Identifier(s):: OSTI ID: 1459704

Grant/Contract Number:: NA0002006; DMR-1505817

Resource Type:: Accepted Manuscript

Journal Name:: Computer Physics Communications

Additional Journal Information:: Journal Volume: 199; Journal Issue: C; Journal ID: ISSN 0010-4655

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 97 MATHEMATICS AND COMPUTING; Structure prediction; Evolutionary algorithm; Genetic algorithm; Crystal structures

Citation Formats


                    Falls, Zackary, Lonie, David C., Avery, Patrick, Shamp, Andrew, and Zurek, Eva. XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction.  United States: N. p., 2015. 
Web.  doi:10.1016/j.cpc.2015.09.018.

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                    Falls, Zackary, Lonie, David C., Avery, Patrick, Shamp, Andrew, & Zurek, Eva. XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction.  United States.  https://doi.org/10.1016/j.cpc.2015.09.018

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                    Falls, Zackary, Lonie, David C., Avery, Patrick, Shamp, Andrew, and Zurek, Eva. Fri .  
"XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction".  United States.  https://doi.org/10.1016/j.cpc.2015.09.018.  https://www.osti.gov/servlets/purl/1379185.

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@article{osti_1379185,

  title        = {XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction},

  author       = {Falls, Zackary and Lonie, David C. and Avery, Patrick and Shamp, Andrew and Zurek, Eva},

  abstractNote = {This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.},

  doi          = {10.1016/j.cpc.2015.09.018},

  journal      = {Computer Physics Communications},

  number       = C,

  volume       = 199,

  place        = {United States},

  year         = {Fri Oct 23 00:00:00 EDT 2015},

  month        = {Fri Oct 23 00:00:00 EDT 2015}

}

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Journal Article:

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https://doi.org/10.1016/j.cpc.2015.09.018

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Works referencing / citing this record:

Ab Initio Approach and Its Impact on Superconductivity
journal, October 2018

Duan, Defang; Yu, Hongyu; Xie, Hui
Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 1
DOI: 10.1007/s10948-018-4900-8

Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction
journal, January 2018

Curtis, Farren; Rose, Timothy; Marom, Noa
Faraday Discussions, Vol. 211
DOI: 10.1039/c8fd00067k

Perspective: Role of structure prediction in materials discovery and design
journal, May 2016

Needs, Richard J.; Pickard, Chris J.
APL Materials, Vol. 4, Issue 5
DOI: 10.1063/1.4949361

The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride
journal, March 2018

Kurzydłowski, Dominik
Crystals, Vol. 8, Issue 3
DOI: 10.3390/cryst8030140

Ab Initio Approach and Its Impact on Superconductivity
text, January 2019

Duan, D.; Yu, H.; Xie, H.
Apollo - University of Cambridge Repository
DOI: 10.17863/cam.31769

Perspective: Role of structure prediction in materials discovery and design
text, January 2016

Needs, Richard; Pickard, Christopher
Apollo - University of Cambridge Repository
DOI: 10.17863/cam.65

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Title: XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction

Abstract

Citation Formats

Ab Initio Approach and Its Impact on Superconductivity journal, October 2018

Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction journal, January 2018

Perspective: Role of structure prediction in materials discovery and design journal, May 2016

The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride journal, March 2018

Ab Initio Approach and Its Impact on Superconductivity text, January 2019

Perspective: Role of structure prediction in materials discovery and design text, January 2016

Ab Initio Approach and Its Impact on Superconductivity
journal, October 2018

Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction
journal, January 2018

Perspective: Role of structure prediction in materials discovery and design
journal, May 2016

The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride
journal, March 2018

Ab Initio Approach and Its Impact on Superconductivity
text, January 2019

Perspective: Role of structure prediction in materials discovery and design
text, January 2016