Python Materials Genomics ( pymatgen ) : A Robust , Open-Source Python Library for Materials Analysis .

@inproceedings{Ong2012PythonMG,
  title={Python Materials Genomics ( pymatgen ) : A Robust , Open-Source Python Library for Materials Analysis .},
  author={Shyue Ping Ong and Vincent Chevrier},
  year={2012}
}
We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in highthroughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculations (e.g., generation of structures and necessary input files) and post-calculation analysis to derive useful material properties from raw calculated data. The pymatgen library aims to meet these needs by (1) defining core Python… CONTINUE READING
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