OSSCAR Jupyter widgets, JupyterLab extensions and other tools

OSSCAR Jupyter widgets, JupyterLab extensions and other tools#

We have developed custom Jupyter widgets which facilitate a number of tasks typically carried out in computational chemistry and physics. All of these widgets are compatible with JupyterLab >= 4.x (Notebook 7) and were revised in 2024 to make use of the anywidget framework. In addition to interactive widgets, we have also developed JupyterLab extensions, which can improve a user’s development experience.

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 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.

Widget Jsmol

A Jupyter widget to use Jmol/Jsmol.