Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data.

Scott Habershon1, Kenneth D M Harris, Roy L Johnston

  • 1School of Chemical Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.

Journal of Computational Chemistry
|September 10, 2003
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Structural properties, polymorphism, and multiscale disorder unravel energy transport limitations in perylene diimide semiconductors.

Science advances·2026
Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026
Same author

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis.

Journal of the American Chemical Society·2026
Same author

Harnessing microalgae for the biosynthesis of molecular crystals.

Nature biotechnology·2026
Same author

Understanding the Mechanism of Nontraditional Zeolite Synthesis Using <i>In Situ</i> Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction.

Journal of the American Chemical Society·2025
Same author

In-situ solid-state NMR spectroscopy reveals competing crystallization pathways for a system that forms structurally diverse multicomponent crystalline phases.

Solid state nuclear magnetic resonance·2025
Same journal

Electric-Field Effects on Structure and Conductance in a Cytochrome b<sub>562</sub> Junction.

Journal of computational chemistry·2026
Same journal

Quantum Chemistry Study of Luminescence Quenching in the Eu<sup>3+</sup>@UiO-67 Sensor Induced by Ag<sup>+</sup> Ions.

Journal of computational chemistry·2026
Same journal

Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein-Zernike Theory.

Journal of computational chemistry·2026
Same journal

PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid-Rotors.

Journal of computational chemistry·2026
Same journal

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.

Journal of computational chemistry·2026
Same journal

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

Journal of computational chemistry·2026
See all related articles

A new multipopulation parallel genetic algorithm (GA) enhances crystal structure solution from powder diffraction data. This method improves speed, efficiency, and reliability for complex molecular crystal determination.

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • The genetic algorithm (GA) has been successful in solving crystal structures from powder diffraction data for organic molecular materials.
  • Further optimization of GA methodology is needed for increased efficiency and reliability.

Purpose of the Study:

  • To present a multipopulation parallel genetic algorithm (PGA) as an advancement over the conventional single-population GA.
  • To investigate the impact of interpopulation communication strategies on structure solution.
  • To assess the speed, efficiency, and reliability of the PGA approach.

Main Methods:

  • Implementation of a multipopulation parallel genetic algorithm (PGA).
  • Independent evolution of subpopulations with occasional structure transfer between them.

Related Experiment Videos

  • Comparison of PGA strategies with the conventional single-population GA.

    • Main Results:

    • The multipopulation PGA demonstrates increased speed, efficiency, and reliability in crystal structure solution.
    • The PGA approach offers new avenues for optimizing GA methodology.
    • The enhanced power of PGA facilitates the determination of more complex molecular crystal structures.

    Conclusions:

    • The multipopulation PGA represents a significant development in direct-space crystal structure solution.
    • This advanced method enhances the capability to determine complex molecular crystal structures.
    • The PGA approach provides a more robust and efficient tool for materials scientists and crystallographers.