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.

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 Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction

2018 ◽  
Vol 14 (4) ◽  
pp. 2265-2276 ◽  
Author(s):  
Luc M. LeBlanc ◽  
Alberto Otero-de-la-Roza ◽  
Erin R. Johnson
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Low Cost ◽  
Crystal Structure Prediction

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 Reliable and practical computational description of molecular crystal polymorphs

2019 ◽  
Vol 5 (1) ◽  
pp. eaau3338 ◽  
Author(s):  
Johannes Hoja ◽  
Hsin-Yu Ko ◽  
Marcus A. Neumann ◽  
Roberto Car ◽  
Robert A. DiStasio ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Sampling Strategy ◽  
Computational Prediction ◽  
Crystal Structure Prediction ◽  
Free Energies ◽  
Blind Test ◽  
Ranking Strategy ◽  
Excellent Stability

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the computational prediction of molecular crystal polymorphs is highly challenging due to the high dimensionality of conformational and crystallographic space accompanied by the need for relative free energies to within 1 kJ/mol per molecule. In this study, we combine the most successful crystal structure sampling strategy with the most successful first-principles energy ranking strategy of the latest blind test of organic crystal structure prediction methods. Specifically, we present a hierarchical energy ranking approach intended for the refinement of relative stabilities in the final stage of a crystal structure prediction procedure. Such a combined approach provides excellent stability rankings for all studied systems and can be applied to molecular crystals of pharmaceutical importance.

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