Jupyter Integration

Crystal Toolkit offers integration with JupyterLab to allow easy viewing of crystal structures and other Materials Project data interactively.


There are two steps to using Crystal Toolkit inside Jupyter:

  1. Make sure Jupyter Lab is installed and run using jupyter lab, version 3.x. Crystal Toolkit is not supported in the older Jupyter notebooks or older versions of Jupyter Lab.

  2. Ensure Crystal Toolkit is installed as normal, pip install crystal-toolkit --upgrade

  3. Restart Jupyter Lab completely. You be asked to perform a “build,” click OK and it’s normal for this to take a minute. After this it’s ready to use!

The extension may still work on Jupyter Lab 2.x by additionally running:

jupyter labextension install crystaltoolkit-extension

However 2.x is no longer supported, and this command does not need to be run with Jupyter Lab 3.x


To use, simply import crystal_toolkit and use pymatgen as normal for crystal structures to be shown using Crystal Toolkit.