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@MaterSim Materials Simulation Group

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    18 repositories

    • PyXtal

      Public
      A code to generate atomic structure with symmetry
      crystallographysymmetrynanoparticles2d-materials
      Python
      •
      MIT License
      •78•353•10•2•Updated Jan 9, 2026Jan 9, 2026

    • LEGO-Xtal-GPU

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jan 6, 2026Jan 6, 2026

    • HTOCSP

      Public
      A public framework for automated High-throughput Organic Crystal Structure Prediction
      Python
      •
      MIT License
      •2•5•2•1•Updated Dec 9, 2025Dec 9, 2025

    • LEGO-xtal

      Public
      LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator
      Python
      •
      MIT License
      •3•9•0•0•Updated Nov 30, 2025Nov 30, 2025

    • ComputationalMethods

      Public
      MEGR7172/8172 Course Offered at UNC Charlotte
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 23, 2025Oct 23, 2025

    • AtomisticSimulation

      Public
      MEGR7090 course in Atomistic Simulation in Materials Modeling
      Python
      •
      MIT License
      •2•7•1•0•Updated Oct 12, 2025Oct 12, 2025

    • pyocse

      Public
      Python Organic Crystal Simulation Environment
      Python
      •
      MIT License
      •2•2•6•0•Updated Jul 12, 2025Jul 12, 2025

    • GPR_calculator

      Public
      An on-the-fly Atomistic Calculator Based on Gaussian Process Regression
      Python
      •
      MIT License
      •2•6•2•0•Updated Jun 16, 2025Jun 16, 2025

    • PyLRO

      Public
      A code to calculate long range topological order in amorphous/disordered structures.
      Roff
      •0•0•0•0•Updated Nov 16, 2024Nov 16, 2024

    • fix_symmetry

      Public
      C++
      •0•1•0•0•Updated Oct 15, 2024Oct 15, 2024

    • xtal_lego

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 18, 2024Aug 18, 2024

    • vasprun

      Public
      quick analysis of vasp calculation
      vasppostprocess
      Python
      •15•38•3•2•Updated Jun 7, 2024Jun 7, 2024

    • CMS

      Public
      Some ongoing projects in Zhu's group
      HTML
      •8•28•3•0•Updated Mar 31, 2024Mar 31, 2024

    • PyXtal_FF

      Public
      Machine Learning Interatomic Potential Predictions
      Python
      •24•94•11•1•Updated Feb 15, 2024Feb 15, 2024

    • PyXtal_DFTB

      Public
      A workflow to combine PyXtal and DFTB for Organic Crystal Screening
      Python
      •
      MIT License
      •0•0•1•0•Updated Jul 6, 2023Jul 6, 2023

    • MolecularPacking

      Public
      A public repo to compare the crystal packing similarity
      Jupyter Notebook
      •
      MIT License
      •1•4•1•0•Updated Jun 25, 2023Jun 25, 2023

    • .github

      Public
      0•0•0•0•Updated Sep 28, 2022Sep 28, 2022

    • ComputationalPhysics300

      Public
      computational physics class taught at UNLV (Phys300)
      pythonmachine-learningcomputational-physics
      Jupyter Notebook
      •123•130•11•0•Updated Sep 8, 2022Sep 8, 2022