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@MaterSim

Materials Simulation Group

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

This is the Materials Simulation Group at the University of Nevada Las Vegas 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.

Popular repositories

  1. ComputationalPhysics300 ComputationalPhysics300 Public

    computational physics class taught at UNLV (Phys300)

    Jupyter Notebook 102 119

  2. PyXtal_FF PyXtal_FF Public

    Machine Learning Interatomic Potential Predictions

    Python 81 22

  3. vasprun vasprun Public

    quick analysis of vasp calculation

    Python 32 14

  4. CMS CMS Public

    Some ongoing projects in Zhu's group

    HTML 25 6

  5. MolecularPacking MolecularPacking Public

    A public repo to compare the crystal packing similarity

    Jupyter Notebook 3 1

  6. PyXtal_DFTB PyXtal_DFTB Public

    A workflow to combine PyXtal and DFTB for Organic Crystal Screening

    Python

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