Visualization of Molecular datasets in VisIt

Plot of multiple electron density contour lines and surfaces Plot of multiple electric potential surfaces
Plot of multiple electrons (colored by elocal) and volume rendering of electron density. Plot of iso-potential surfaces colored by electron density
Plot of 2 electron trajectories and iso-density surfaces. Plot of 15 electron trajectories
Plot of multiple orbitals Sheared grid.
Plot of bonds colored by difference in graphene configurations. Volume rendering of electronic charge for a graphene configuration.
Spin information overlaid on graphene.

Please refer to the following page for a scientific description of the images above.

Tutorials:

Tutorial 1: Making movies in VisIt

Tutorial 2: Plotting bond-length

Tutorial 3: Using/Customizing colormaps

Tutorial 4: Annotating plots

File Formats:

You can use the Gaussian CUBE format for generating your datasets.

You can use the vtk file format for generating your dataset. Here's a sample vtk file and accompanying comments.

VisIt supports a large number of file formats documented here.

More Information:

VisIt Home Page

Molecular vis features in VisIt

Gallery of VisIt projects

VisIt documentation