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This is a collection of scripts (based mostly on Pymatgen, the Python API for the Materials Project) for carrying out simulations and analysis of materials for electrochemical and energy storage applications. It breaks down into four major categories:

  • analysis_demo: A demo of shotgun-style linear regression of ionic mobility against a bunch of different material properties.
  • electrochemistry: Large-scale analysis of electrochemical properties from materials databases.
  • ionic_mobility: Analyzing large numbers of ionic mobility simulations and mining this data for correlations.
  • miscellaneous: Does what it says on the tin.
  • nanoparticle_tools: Mostly related to my thesis work at Northwestern and no longer actively maintained, but here for archival purposes.
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