DIAMOND EN

" Visualization for Electronic and STructural Analysis "

VESTA (Visualization for Electronic and Structural Analysis) is a 3D visualization program designed for scientists and engineers working in the fields of crystallography, materials science, and chemistry. It enables the display and analysis of crystalline structures and electronic data, facilitating the understanding of material properties.

Key Features:

  1. Visualization of Crystalline Structures:

    • High-precision 3D display of atomic structures.
    • Representation of coordination polyhedra and bonding networks.
    • Customizable rendering styles (spheres, sticks, polyhedra, etc.).

  2. Electronic Data Analysis:

    • Display of electron densities and isodensity surfaces.
    • Visualization of wave functions and probability densities.

  3. Structure Manipulation:

    • Construction and modification of crystalline structures.
    • Creation of supercells and crystalline defects.
    • Symmetry: identification and application of symmetry elements.

  4. Compatibility and File Formats:

    • Supports numerous standard file formats (CIF, VASP, Gaussian, etc.).
    • Export of visualizations in popular image formats (PNG, JPEG) and 3D models (VRML).

  5. Advanced Features:

    • Calculation of interatomic distances, bond angles, and bond lengths.
    • Generation of theoretical X-ray diffraction diagrams.
    • Integration of experimental and theoretical data for comparative analysis.

  6. User Interface:

    • Intuitive graphical interface with easy-to-navigate menus and options.
    • Interactive selection and manipulation tools for detailed analysis.

Typical Applications:

  • Materials Research: exploration and modeling of new material phases.
  • Theoretical Chemistry: visualization of quantum chemistry calculation results.
  • Crystallography: analysis of experimentally determined crystal structures.
  • Education: pedagogical tool for illustrating concepts in materials science and chemistry.

VESTA stands out for its ability to combine sophisticated visualization functions with robust analytical tools, making detailed study of atomic structures and electronic properties accessible to a wide range of professionals and students in the materials sciences.

Retrieve this container using Apptainer:

# PULL
apptainer pull vesta.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/vesta.sif:latest

Learn how to use this specific container ( to be added )

VESTA documentation: