Robust references for computational chemistry and python

This page summarizes the projects mentioned and recommended in the original post on /r/chemistry

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  • pymatgen

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

  • Pymatgen https://pymatgen.org

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NOTE: The number of mentions on this list indicates mentions on common posts plus user suggested alternatives. Hence, a higher number means a more popular project.

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