Genetic Algorithm Crystal Optimization in a Chiral Tetramer Model System

Petsev, Nikolai D.; Nikoubashman, Arash; Latinwo, Folarin
Issue date: 8 August 2022
Cite as:
Petsev, Nikolai D., Nikoubashman, Arash, & Latinwo, Folarin. (2022). Genetic Algorithm Crystal Optimization in a Chiral Tetramer Model System [Data set]. Princeton University. https://doi.org/10.34770/CHAG-5F03
@electronic{petsev_nikolai_d_2022,
  author      = {Petsev, Nikolai D. and
                Nikoubashman, Arash and
                Latinwo, Folarin},
  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}
}
Abstract:

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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