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15 lines
735 B
Plaintext
15 lines
735 B
Plaintext
Pymatgen (Python Materials Genomics) is a robust, open-source Python library
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for materials analysis. These are some of the main features:
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* Highly flexible classes for the representation of Element, Site, Molecule,
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Structure objects.
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* Extensive input/output support, including support for VASP
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(http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF,
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Gaussian, XYZ, and many other file formats.
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* Powerful analysis tools, including generation of phase diagrams, Pourbaix
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diagrams, diffusion analyses, reactions, etc.
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* Electronic structure analyses, such as density of states and band structure.
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* Integration with the Materials Project REST API, Crystallography Open
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Database.
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WWW: https://pymatgen.org/
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