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@MaterSim Materials Simulation Group

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    16 repositories

    • PyXtal

      Public
      A code to generate atomic structure with symmetry
      crystallographysymmetrynanoparticles2d-materials
      Python
      •
      MIT License
      •73•318•12•0•Updated Jul 10, 2025Jul 10, 2025

    • pyocse

      Public
      Organic Simulation Toolkit
      Python
      •
      MIT License
      •2•1•6•0•Updated Jul 10, 2025Jul 10, 2025

    • GPR_calculator

      Public
      An on-the-fly Atomistic Calculator Based on Gaussian Process Regression
      Python
      •
      MIT License
      •0•5•2•0•Updated Jun 16, 2025Jun 16, 2025

    • LEGO-xtal

      Public
      LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator
      Python
      •
      MIT License
      •2•3•0•0•Updated Jun 9, 2025Jun 9, 2025

    • HTOCSP

      Public
      A public framework for automated High-throughput Organic Crystal Structure Prediction
      Rich Text Format
      •
      MIT License
      •1•4•2•0•Updated May 30, 2025May 30, 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

    • AtomisticSimulation

      Public
      MEGR7090 course in Atomistic Simulation in Materials Modeling
      Python
      •
      MIT License
      •2•6•1•0•Updated Nov 12, 2024Nov 12, 2024

    • fix_symmetry

      Public
      C++
      •0•0•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
      •14•36•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
      •23•90•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•3•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
      •122•123•11•0•Updated Sep 8, 2022Sep 8, 2022