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.

../_images/widget_periodictable.png

To the instruction

Widget DOS and Bandstructure Plot

A Jupyter widget to plot bandstructures and density of states.

../_images/widget_bandsplot.png

To the instruction

Widget Brillouin Zone Visualizer

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

../_images/widget_bzvisualizer.png

To the instruction

Widget Code Input

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

../_images/widget_code_input.png

To the instruction

JupyterLab extensions#

Extension to Run and Hide Code Cells

A JupyterLab extension to run and hide all codecells.

../_images/hide-input.gif

To the instruction

Extension to Visulize Molecular Orbitals

A JupyterLab launcher extension to visualize Gaussian cube files.

../_images/mol-visualizer.gif

To the instruction

Other tools#

Molecular Rendering with POVRAY

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

../_images/electrostatic_colormap1.png

To the instruction

Widget Jsmol

A Jupyter widget to use Jmol/Jsmol.

../_images/widget_jsmol.png

To the instruction

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