OSSCAR Jupyter widgets, JupyterLab extensions and other tools#

We have developed custom Jupyter widgets related to computational chemistry and physics. For instance, we developed a interactive periodic table. Besides, we also developed JupyterLab extensions, which can help development.

Jupyter widgets#

Widget Periodic Table

A Jupyter widget for an interactive periodic table.

Widget DOS and Bandstructure Plot

A Jupyter widget to plot bandstructures and density of states.

Widget Brillouin Zone Visualizer

A Jupyter widget to plot the 1st Brillouin zone and path for the band structure.

Widget Jsmol

A Jupyter widget to use Jmol/Jsmol.

Widget Code Input

A widget to allow input of a python function, with syntax highlighting.


JupyterLab extensions#

Extension to Run and Hide Code Cells

A JupyterLab extension to run and hide all codecells.

Extension to Visulize Molecular Orbitals

A JupyterLab launcher extension to visualize Gaussian cube files.


Other tools#

Molecular Rendering with POVRAY

A collection of tools to render molecular structures into high quality images or videos using the POVRAY engine.