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.

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Widget DOS and Bandstructure Plot

A Jupyter widget to plot bandstructures and density of states.

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Widget Brillouin Zone Visualizer

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

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Widget Code Input

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

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JupyterLab extensions

Extension to Run and Hide Code Cells

A JupyterLab extension to run and hide all codecells.

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Extension to Visulize Molecular Orbitals

A JupyterLab launcher extension to visualize Gaussian cube files.

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Other tools

Molecular Rendering with POVRAY

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

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Widget Jsmol

A Jupyter widget to use Jmol/Jsmol.

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