BaderKit is a python reimplementaion of the Henkelman Group's Bader code built on numba, numpy, and pymatgen.
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About
BaderKit is a python implementation of Bader's Atomic Theory of Atoms in Molecules. It is largely based on the algorithms of Henkelman et. al. at UT Austin. The app is maintained by the Warren Lab at UNC Chapel Hill. For information on installation and use, see the docs
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If you are interested in this project and have suggestions, please use our Github's repositories Issues or Discussions tab. Any suggestions or discussion would be deeply appreciated!
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