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

Journal Article · · Computer Physics Communications
 [1];  [2];  [1];  [1];  [1]
  1. State Univ. of New York (SUNY), Buffalo, NY (United States). Dept. of Chemistry
  2. Kitware Inc., Clifton Park, NY (United States)
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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.

Research Organization:
Carnegie Inst. of Science, Argonne, IL (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0002006; DMR-1505817
OSTI ID:
1379185
Alternate ID(s):
OSTI ID: 1459704
Journal Information:
Computer Physics Communications, Vol. 199, Issue C; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

Cited By (6)

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

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Related Subjects

97 MATHEMATICS AND COMPUTING
Structure prediction
Evolutionary algorithm
Genetic algorithm
Crystal structures