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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 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.

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  1. PyXtal PyXtal Public

    A code to generate atomic structure with symmetry

    Python 270 68

  2. ComputationalPhysics300 ComputationalPhysics300 Public

    computational physics class taught at UNLV (Phys300)

    Jupyter Notebook 113 123

  3. PyXtal_FF PyXtal_FF Public

    Machine Learning Interatomic Potential Predictions

    Python 86 23

  4. vasprun vasprun Public

    quick analysis of vasp calculation

    Python 35 14

  5. CMS CMS Public

    Some ongoing projects in Zhu's group

    HTML 26 6

  6. AtomisticSimulation AtomisticSimulation Public

    MEGR7090 course in Atomistic Simulation in Materials Modeling

    Python 4

Repositories

Showing 10 of 13 repositories
  • AtomisticSimulation Public

    MEGR7090 course in Atomistic Simulation in Materials Modeling

    MaterSim/AtomisticSimulation’s past year of commit activity
    Python 4 MIT 0 1 0 Updated Nov 12, 2024
  • HTOCSP Public

    A public framework for automated High-throughput Organic Crystal Structure Prediction

    MaterSim/HTOCSP’s past year of commit activity
    Rich Text Format 1 MIT 1 1 0 Updated Nov 8, 2024
  • PyXtal Public

    A code to generate atomic structure with symmetry

    MaterSim/PyXtal’s past year of commit activity
    Python 270 MIT 68 13 0 Updated Nov 3, 2024
  • pyocse Public

    Organic Simulation Toolkit

    MaterSim/pyocse’s past year of commit activity
    Python 1 MIT 2 5 0 Updated Nov 3, 2024
  • fix_symmetry Public Forked from shinnosukehattori/fix_symmetry
    MaterSim/fix_symmetry’s past year of commit activity
    C++ 0 1 0 0 Updated Oct 15, 2024
  • xtal_lego Public
    MaterSim/xtal_lego’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Aug 18, 2024
  • vasprun Public

    quick analysis of vasp calculation

    MaterSim/vasprun’s past year of commit activity
    Python 35 14 3 2 Updated Jun 7, 2024
  • CMS Public

    Some ongoing projects in Zhu's group

    MaterSim/CMS’s past year of commit activity
    HTML 26 6 3 0 Updated Mar 31, 2024
  • PyXtal_FF Public

    Machine Learning Interatomic Potential Predictions

    MaterSim/PyXtal_FF’s past year of commit activity
    Python 86 23 11 1 Updated Feb 15, 2024
  • PyXtal_DFTB Public

    A workflow to combine PyXtal and DFTB for Organic Crystal Screening

    MaterSim/PyXtal_DFTB’s past year of commit activity
    Python 0 MIT 0 1 0 Updated Jul 6, 2023
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