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@MaterSim

Materials Simulation Group

Materials Simulation Group at UNCC (Qiang Zhu)
README.md

This is the Materials Simulation Group at the University of North Carolina at Charlotte. We develop and apply a variety of computational methods, including: atomistic simulation, density functional theory and structure prediction to investigate the materials’ structure-property relation.

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  1. PyXtal PyXtal Public

    A code to generate atomic structure with symmetry

    Python 354 77

  2. ComputationalPhysics300 ComputationalPhysics300 Public

    computational physics class taught at UNLV (Phys300)

    Jupyter Notebook 130 123

  3. PyXtal_FF PyXtal_FF Public

    Machine Learning Interatomic Potential Predictions

    Python 94 24

  4. vasprun vasprun Public

    quick analysis of vasp calculation

    Python 38 15

  5. CMS CMS Public

    Some ongoing projects in Zhu's group

    HTML 28 8

  6. LEGO-xtal LEGO-xtal Public

    LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator

    Python 9 3

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