Welcome!

BaderKit is a python package providing tools for calculating atomic charges using principles from Bader's Quantum Theory of Atoms in Molecules. The project has expanded to include methods for analyzing the Electron Localization Function.

Additional Resources

This is the primary source of documentation for BaderKit. You may also want to check out these other resources:

• Source Code: https://github.com/SWeav02/baderkit
• Warren Lab Site: https://materials-lab.io/
• Simmate: https://github.com/jacksund/simmate

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