An improved genetic algorithm for crystal structure prediction

2017 ◽  
Vol 17 (4) ◽  
pp. 454-460 ◽  
Author(s):  
S.Y. Chen ◽  
F. Zheng ◽  
S.Q. Wu ◽  
Z.Z. Zhu
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Improved Genetic Algorithm

Crystal Structure Prediction of Energetic Materials and a Twisted Arene with Genarris and GAtor

CrystEngComm ◽  
2021 ◽  
Author(s):  
Imanuel Bier ◽  
Dana O'Connor ◽  
Yun-Ting Hsieh ◽  
Wen Wen ◽  
Anna Hiszpanski ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Energetic Materials ◽  
Structure Prediction ◽  
Random Structure ◽  
Crystal Structure Prediction ◽  
Structure Generator

A crystal structure prediction (CSP) workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is applied to the energetic materials 2,4,6-trinitrobenzene-1,3,5-triamine (TATB) and 2,4,6-trinitrobenzene-1,3-diamine (DATB),...

scholarly journals An adaptive genetic algorithm for crystal structure prediction

2013 ◽  
Vol 26 (3) ◽  
pp. 035402 ◽  
Author(s):  
S Q Wu ◽  
M Ji ◽  
C Z Wang ◽  
M C Nguyen ◽  
X Zhao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Adaptive Genetic Algorithm ◽  
Crystal Structure Prediction

scholarly journals GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

2018 ◽  
Vol 14 (4) ◽  
pp. 2246-2264 ◽  
Author(s):  
Farren Curtis ◽  
Xiayue Li ◽  
Timothy Rose ◽  
Álvaro Vázquez-Mayagoitia ◽  
Saswata Bhattacharya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
First Principles ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction

scholarly journals Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction

2018 ◽  
Vol 211 ◽  
pp. 61-77 ◽  
Author(s):  
Farren Curtis ◽  
Timothy Rose ◽  
Noa Marom
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithm ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction

The effects of evolutionary niching are investigated for the crystal structure prediction of 1,3-dibromo-2-chloro-5-fluorobenzene.

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

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