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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 104 120

  2. PyXtal_FF PyXtal_FF Public

    Machine Learning Interatomic Potential Predictions

    Python 84 23

  3. vasprun vasprun Public

    quick analysis of vasp calculation

    Python 33 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

Repositories

Showing 8 of 8 repositories
  • vasprun Public

    quick analysis of vasp calculation

    MaterSim/vasprun’s past year of commit activity
    Python 33 14 3 2 Updated Jun 7, 2024
  • OST Public

    Organic Simulation Toolkit

    MaterSim/OST’s past year of commit activity
    Python 0 MIT 1 10 0 Updated May 8, 2024
  • CMS Public

    Some ongoing projects in Zhu's group

    MaterSim/CMS’s past year of commit activity
    HTML 25 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 84 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
  • MolecularPacking Public

    A public repo to compare the crystal packing similarity

    MaterSim/MolecularPacking’s past year of commit activity
    Jupyter Notebook 3 MIT 1 1 0 Updated Jun 25, 2023
  • .github Public
    MaterSim/.github’s past year of commit activity
    0 0 0 0 Updated Sep 28, 2022
  • ComputationalPhysics300 Public

    computational physics class taught at UNLV (Phys300)

    MaterSim/ComputationalPhysics300’s past year of commit activity
    Jupyter Notebook 104 120 11 0 Updated Sep 8, 2022

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