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Software > VESTA
1. Inrtoduction

VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. Some of the novel features of VESTA are listed below.

  • Deal with multiple structural models, volumetric data, and crystal morphologies in the same window.
  • Support multiple tabs corresponding to files.
  • Support multiple windows with more than two tabs in the same process.
  • Deal with virtually unlimited number of objects such as atoms, bonds polyhedra, and polygons on isosurfaces (theoretical limit on 32bit operating system is 1,073,741,823)
  • Support lattice transformation from conventional to non-conventional lattice by using matrix. The transformation matrix is also used to create superlattice and sublattice.
  • Visualize interatomic distances and bond angles that are restrained in Rietveld analysis with RIETAN-FP.
  • Transparent isosurfaces can be overlap with structural models.
  • Isosurface can be colored on the basis of another physical quantity.
  • Arithmetic operations among multiple volumetric data files.
  • High quality smooth rendering of isosurfaces and sections.
  • Export high-resolution graphic images exceeding Video card limitation.

VESTA is a successor to two 3D visualization programs, VICS and VEND, in the VENUS (Visualization of Electron/NUclear and Structures) software package.

VESTA runs on Windows, Mac OS X, and Linux. It is contributed free of charge for non-commercial users.

2. New features in VESTA 3
  • Visualization of crystal morphologies
  • Superimposition of multiple structural models, volumetric data, and crystal faces on the same Graphic Area
  • Visualization of isosurfaces with multiple levels
  • An extended bond-search algorithm to allow more sophisticated search in complex molecules, cage-like structures, etc.
  • Calculations of electron and nuclear densities from structure parameters
  • Calculations of Patterson-function densities from structure parameters or volumetric data
  • Integration of electron and nuclear densities by Voronoi tessellation
  • Significant performance improvements in rendering of isosurfaces and calculation of slices
  • Output information about principal axes and mean square displacements for anisotropic thermal motion
  • Determination of the best plane for selected atoms
  • Displaying labels of atoms
  • Customization of styles per sites or bond types
  • Customization of symmetry operations
  • Improvements in inputting files with various formats
  • Support of undo and redo in GUI operations
3. Supported file formats
Input

Structure data

  1. VESTA format (*.vesta)
  2. VICS format (*.vcs)
  3. American Mineralogist Crystal Structure Database (*.amc)
  4. asse (*.asse)
  5. Chem3D
  6. CIF (Crystallographic Information File)
  7. CrystalMaker text file (*.cmt)
  8. CSSR (Crystal Structure Search and Retrieval)
  9. CSD/FDAT
  10. DL_POLY CONFIG
  11. FEFF input file (feff.inp)
  12. FHI-AIMS input file (*.in)
  13. GEOMETRY.OUT output by the Elk FP-LAPW Code
  14. GSAS format (*.EXP)
  15. ICSD (Inorganic Crystal Structure Database)
  16. ICSD-CRYSTIN
  17. MDL Molfile
  18. MINCRYST (Crystallographic Database for Minerals)
  19. MOLDA
  20. PDB (Protein Data Bank)
  21. Input file of RIETAN-FP (*.ins)
  22. Output file of RIETAN-FP (*.lst)
  23. Input file of SHELXL (*.ins, *.res)
  24. Output files of STRUCTURE TIDY (*.sto)
  25. Structure data files output by USPEX.
  26. WIEN2k (*.struct)
  27. XMol XYZ (*.xyz)
  28. F01 for SCAT and C04D for contrd
  29. MXDORTO/MXDTRICL FILE06.DAT, FILE07.DAT
  30. XTL file (*.xtl)

Volumetric data

  1. PRIMA binary format (*.pri; *.prim)
  2. MEED/PRIMA text data (*.den)
  3. Energy Band (*.eb)
  4. General volumetric-data (text format) (*.?ed)
  5. Periodic volumetric-data (text format) (*.grd)
  6. General volumetric-data (binary format) (*.ggrid)
  7. Periodic volumetric-data (binary format) (*.pgrid)
  8. Compressed volumetric-data format (*.m3d)
  9. SCAT volumetric-data files (*.sca, *.scat)
  10. WIEN2k (*.rho) obtained with wien2venus.py
  11. WinGX 3D Fourier (*.fou)
  12. X-PLOR/CNX (*.xplor)

Structure & volumetric data

  1. CASTEP (*.cell, *.charg_frm)
  2. GAMESS input and 3D surface data files output by MacMolPlt
  3. Gaussian Cube format
  4. VASP
  5. XCrySDen XSF format
Output

Structure data

  1. Original format of VESTA (*.vesta)
  2. Chem3D
  3. CIF (Crystallographic Information File)
  4. DL_POLY CONFIG
  5. PDB (Protein Data Bank)
  6. Standard input file of RIETAN-FP (*.ins)
  7. XMol XYZ
  8. VASP POSCAR format
  9. VRML (*.wrl)
  10. Input files of MADEL (*.pme)
  11. Input files of STRUCTURE TIDY (*.sto)
  12. P1 structure (*.p1)
  13. Fractional coordinates (*.xtl)

Volumetric data

  1. PRIMA binary format (*.pri)
  2. General volumetric-data (text format) (*.?ed)
  3. Periodic volumetric-data (text format) (*.grd)
  4. General volumetric-data (binary format) (*.ggrid)
  5. Periodic volumetric-data (binary format) (*.pgrid)
  6. Compressed volumetric-data format (*.m3d)

Graphic formats (raster image)

  1. BMP
  2. EPS
  3. JPEG
  4. JPEG 2000
  5. PNG
  6. PPM
  7. RAW
  8. RGB (SGI)
  9. TGA
  10. TIFF

Graphic formats (vector image)

  1. EPS
  2. PDF
  3. PS
  4. SVG
4. Circumstances behind the development of VESTA
VESTA is originated from two GLUT- and GLUI-based applications, VICS and VEND, developed by R. A. Dilanian and F. Izumi during 2001-2004. They saw the light of day at the end of 2002 and, since then, continued their growth to be used widely in a variety of studies. However, we never get full satisfaction from their usability and performance. First, the combined use of VICS and VEND to visualize both crystal and electronic structures via text files is rather troublesome; on-the-fly visualization of these two kinds of images is highly desired. Second, their graphical user interface (GUI) is not very user-friendly because they are based on the old-fashioned toolkits, GLUT and GLUI, which have been no longer upgraded. Above all things, they require large system resources and source codes written in C language lack scalability owing to unrefined programming.

At the end of June 2004, one of the main developer Dilanian leaved the project and both VICS and VEND became unlikely to continue its progress. Then I decided to create a new program employing a modern C++ GUI framework wxWidgets. We at first upgraded VICS to VICS-II with a new state-of-art GUI and further integrated VICS-II and VEND into the next-generation 3D visualization system VESTA, adding new capabilities.

Please refer to Home Page of Fujio Izumi for the further information about the VENUS package.

  • Jan. 27 2014 ver. 3.1.8
    • Added "Structure Factors" dialog box.
    • Updated the template and script files for RIETAN-FP. On Windows and OSX, PDF files of powder diffraction pattern can be generated out of the box.
    • When drawing atoms as displacement ellipsoids, isotropic atoms can be scaled by the values of U/B.
    • When reading Gaussian cube files, do not apply periodic boundary condition to structural models any more.
    • Dropped support for OSX 10.5. From this version, OSX 10.6 is the minimum required OS for the OSX version.
    • On OSX, OpenGL canvas now support native resolution of the Retina display. (Icons are still not Retina aware.)
    • Continuing bug fixes of the OSX version. The 2D Data Display window now works again, and various other bugs were fixed.
  • Oct. 19 2013 ver. 3.1.7
    • Improved support for various file formats including SHELX (*.ins), XPLOR (*.xplor), VASP (POSCAR) with the Cartesian format, and CIF.
    • Output the results of standardization of crystal structure to the text area. (In recent versions, the standardization was silently performed and no text was shown.)
    • Fixed a few bugs specific to OS X.
    • Updated the database file of bond valence parameters to bvparm2013.cif.
    • Slightly modified output format of Madel, which is used to calculate site potentials and Madelung energy.
  • Jul. 6 2013 ver. 3.1.6
    • Fixed a bug that simulation of powder diffraction pattern and standardization of crystal data were broken on Mac OS X since ver. 3.1.4.
    • Enabled to correctly calculate Fourier synthesis of non-centrosymmetric data even when only a half of Friedel pairs are input in the "Fourier synthesis" dialog box.
    • Slightly modified the output format of Madelung Energy so that it can be more clearly understood as energy per asymmetric unit.
  • Feb. 26 2013 ver. 3.1.5
    • Rebuilt the Windows versions using the latest development snapshot of wxWidgets to address a crash problem. On Windows, versions 3.1.3 and 3.1.4 crash on simulation of powder diffraction pattern. The cause of the problem is a recently introduced regression in wxWidgets, and it seems to be fixed with the latest version.
  • Feb. 22 2013 ver. 3.1.4
    • Fixed a regression of version 3.1.3 on Linux that text output were not displayed when the text contained non ASCII characters.
    • Minor changes to a data selection dialog box, which appears when reading files containing multiple phase data.
    • Improved support for an upcoming change in USPEX format.
    • On OSX, do not save users data in the application bundle.