Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

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Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav; Hautier, Geoffroy; Kocher, Michael; Cholia, Shreyas; Gunter, Dan; Chevrier, Vincent L.; Persson, Kristin A.; Ceder, Gerbrand;
  • Publisher: eScholarship, University of California
  • Identifiers: doi: 10.1016/j.commatsci.2012.10.028
  • Subject: Materials Engineering | Materials | Condensed Matter Physics | Design | High-throughput | Thermodynamics | Project | Optical Physics

We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in high-throughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculat... View more
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