scholarly journals The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

2020 ◽  
Author(s):  
Zackary Falls ◽  
Patrick Avery ◽  
Xiaoyu Wang ◽  
Katerina P. Hilleke ◽  
Eva Zurek
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Xiangyang Liu ◽  
Haiyang Niu ◽  
Artem R. Oganov
Keyword(s):  
Crystal Structure ◽  
Complex Systems ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Structural Information ◽  
Ternary Systems ◽  
Prediction Algorithm ◽  
Crystal Structure Prediction ◽  
Fixed Composition ◽  
Efficiency And Reliability

AbstractCrystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the explosive increase of the size of the chemical and configurational space. Numerous novel materials with a series of unique characteristics are expected to be found in this virgin territory while new algorithms to predict crystal structures in complex systems are urgently called for. Inspired by co-evolution in biology, here we propose a co-evolutionary algorithm, which we name COPEX, and which is based on the well-known evolutionary algorithm USPEX. Within this proposed algorithm, a few USPEX calculations for ternary systems and multiple for energetically-favored pseudobinary or fixed-composition systems are carried out in parallel, and co-evolution is achieved by sharing structural information on the fittest individuals among different USPEX sub-processes during the joint evolution. We have applied the algorithm to W–Cr–B, Mg–Si–O, and Hf–Ta–C, three very different systems, and many ternary compounds have been identified. Our results clearly demonstrate that the COPEX algorithm combines efficiency and reliability even for complex systems.

scholarly journals Evolutionary Algorithm‐based Crystal Structure Prediction for Gold(I) Fluoride

ChemPhysChem ◽  
2020 ◽  
Vol 21 (8) ◽  
pp. 802-808
Author(s):  
Kim Eklund ◽  
Mikhail S. Kuklin ◽  
Florian Kraus ◽  
Antti J. Karttunen
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction

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

2016 ◽  
Vol 199 ◽  
pp. 178-179 ◽  
Author(s):  
Zackary Falls ◽  
David C. Lonie ◽  
Patrick Avery ◽  
Andrew Shamp ◽  
Eva Zurek
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Open Source ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals Evolutionary Algorithm‐Based Crystal Structure Prediction for Copper(I) Fluoride

2019 ◽  
Vol 25 (49) ◽  
pp. 11528-11537 ◽  
Author(s):  
Mikhail S. Kuklin ◽  
Lorenzo Maschio ◽  
Denis Usvyat ◽  
Florian Kraus ◽  
Antti J. Karttunen
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction
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