Genetic Algorithm Crystal Optimization in a Chiral Tetramer Model System

Petsev, Nickolai; Nikoubashman, Arash; Latinwo, Folarian; Stillinger, Frank H.; Debenedetti, Pablo G.
Issue date: 2022
Rights:
 MIT License (MIT)
Cite as:
Petsev, Nickolai, Nikoubashman, Arash, Latinwo, Folarian, Stillinger, Frank H., & Debenedetti, Pablo G. (2022). Genetic Algorithm Crystal Optimization in a Chiral Tetramer Model System [Data set]. Princeton University. https://doi.org/10.34770/chag-5f03
@electronic{petsev_nickolai_2022,
  author      = {Petsev, Nickolai and
                Nikoubashman, Arash and
                Latinwo, Folarian and
                Stillinger, Frank H. and
                Debenedetti, Pablo G.},
  title       = {{Genetic Algorithm Crystal Optimization i
                n a Chiral Tetramer Model System}},
  publisher   = {{Princeton University}},
  year        = 2022,
  url         = {https://doi.org/10.34770/chag-5f03}
}
Description:

Source code for our genetic algorithm optimization investigation of conglomerate and racemic chiral crystals. In this work, we address challenges in determining the stable structures formed by chiral molecules by applying the framework of genetic algorithms to predict the ground state crystal lattices formed by a chiral tetramer model. Using this code, we explore the relative stability and structures of the model’s conglomerate and racemic crystals, and extract a structural phase diagram for the stable Bravais crystal types in the zero-temperature limit.

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More about this record
Authors Petsev, Nickolai
Nikoubashman, Arash
Latinwo, Folarian
Stillinger, Frank H.
Debenedetti, Pablo G.
Domains Engineering
Communities Chemical and Biological Engineering
Issue date 2022
Date Created 2022-01-01
Date Modified 2024-11-27
URI https://doi.org/10.34770/chag-5f03
URI http://arks.princeton.edu/ark:/88435/dsp01rv042x26t
Publisher Princeton University
Type Dataset
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