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    • PyXtal

      Public
      A code to generate atomic structure with symmetry
      Python
      MIT License
      8036090Updated Apr 7, 2026Apr 7, 2026
    • DFT-HT Workflow for screening inorganic electrides
      Python
      MIT License
      0100Updated Apr 2, 2026Apr 2, 2026
    • bending

      Public
      test scripts for organic bending
      HTML
      MIT License
      0000Updated Feb 27, 2026Feb 27, 2026
    • LEGO-xtal

      Public
      LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator
      Python
      MIT License
      3900Updated Jan 30, 2026Jan 30, 2026
    • Python
      0200Updated Jan 30, 2026Jan 30, 2026
    • .github

      Public
      0000Updated Jan 27, 2026Jan 27, 2026
    • HTOCSP

      Public
      A public framework for automated High-throughput Organic Crystal Structure Prediction
      Python
      MIT License
      2720Updated Jan 16, 2026Jan 16, 2026
    • Python
      MIT License
      0000Updated Jan 11, 2026Jan 11, 2026
    • MEGR7172/8172 Course Offered at UNC Charlotte
      Jupyter Notebook
      MIT License
      0000Updated Oct 23, 2025Oct 23, 2025
    • MEGR7090 course in Atomistic Simulation in Materials Modeling
      Python
      MIT License
      2710Updated Oct 12, 2025Oct 12, 2025
    • pyocse

      Public
      Python Organic Crystal Simulation Environment
      Python
      MIT License
      2260Updated Jul 12, 2025Jul 12, 2025
    • An on-the-fly Atomistic Calculator Based on Gaussian Process Regression
      Python
      MIT License
      2620Updated Jun 16, 2025Jun 16, 2025
    • PyLRO

      Public
      A code to calculate long range topological order in amorphous/disordered structures.
      Roff
      0000Updated Nov 16, 2024Nov 16, 2024
    • C++
      0100Updated Oct 15, 2024Oct 15, 2024
    • xtal_lego

      Public
      Python
      MIT License
      0000Updated Aug 18, 2024Aug 18, 2024
    • vasprun

      Public
      quick analysis of vasp calculation
      Python
      163832Updated Jun 7, 2024Jun 7, 2024
    • CMS

      Public
      Some ongoing projects in Zhu's group
      HTML
      82830Updated Mar 31, 2024Mar 31, 2024
    • PyXtal_FF

      Public
      Machine Learning Interatomic Potential Predictions
      Python
      2493111Updated Feb 15, 2024Feb 15, 2024
    • A workflow to combine PyXtal and DFTB for Organic Crystal Screening
      Python
      MIT License
      0010Updated Jul 6, 2023Jul 6, 2023
    • A public repo to compare the crystal packing similarity
      Jupyter Notebook
      MIT License
      1410Updated Jun 25, 2023Jun 25, 2023
    • computational physics class taught at UNLV (Phys300)
      Jupyter Notebook
      122133110Updated Sep 8, 2022Sep 8, 2022
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