Repositories list

• PyXtal

  Public
  A code to generate atomic structure with symmetry

  crystallographysymmetrynanoparticles+ 1

  crystallographysymmetrynanoparticles2d-materials

  Python

  •

  MIT License

  •8080 forks•360360 stars•99 issues•00 pull requests•Updated Apr 7, 2026Apr 7, 2026

• ElectrideFlow

  Public
  DFT-HT Workflow for screening inorganic electrides

  Python

  •

  MIT License

  •00 forks•11 star•00 issues•00 pull requests•Updated Apr 2, 2026Apr 2, 2026

• bending

  Public
  test scripts for organic bending

  HTML

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Feb 27, 2026Feb 27, 2026

• LEGO-xtal

  Public
  LEGO-Cryst: Local Environment Geometry-Oriented Crystal Generator

  Python

  •

  MIT License

  •33 forks•99 stars•00 issues•00 pull requests•Updated Jan 30, 2026Jan 30, 2026

• ReciprocalXtal

  Public
  Python

  •00 forks•22 stars•00 issues•00 pull requests•Updated Jan 30, 2026Jan 30, 2026

• .github

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Jan 27, 2026Jan 27, 2026

• HTOCSP

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

  Python

  •

  MIT License

  •22 forks•77 stars•22 issues•00 pull requests•Updated Jan 16, 2026Jan 16, 2026

• LEGO-Xtal-GPU

  Public
  Python

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 11, 2026Jan 11, 2026

• ComputationalMethods

  Public
  MEGR7172/8172 Course Offered at UNC Charlotte

  Jupyter Notebook

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Oct 23, 2025Oct 23, 2025

• AtomisticSimulation

  Public
  MEGR7090 course in Atomistic Simulation in Materials Modeling

  Python

  •

  MIT License

  •22 forks•77 stars•11 issue•00 pull requests•Updated Oct 12, 2025Oct 12, 2025

• pyocse

  Public
  Python Organic Crystal Simulation Environment

  Python

  •

  MIT License

  •22 forks•22 stars•66 issues•00 pull requests•Updated Jul 12, 2025Jul 12, 2025

• GPR_calculator

  Public
  An on-the-fly Atomistic Calculator Based on Gaussian Process Regression

  Python

  •

  MIT License

  •22 forks•66 stars•22 issues•00 pull requests•Updated Jun 16, 2025Jun 16, 2025

• PyLRO

  Public
  A code to calculate long range topological order in amorphous/disordered structures.

  Roff

  •00 forks•00 stars•00 issues•00 pull requests•Updated Nov 16, 2024Nov 16, 2024

• fix_symmetry

  Public
  C++

  •00 forks•11 star•00 issues•00 pull requests•Updated Oct 15, 2024Oct 15, 2024

• xtal_lego

  Public
  Python

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 18, 2024Aug 18, 2024

• vasprun

  Public
  quick analysis of vasp calculation

  vasppostprocess

  vasppostprocess

  Python

  •1616 forks•3838 stars•33 issues•22 pull requests•Updated Jun 7, 2024Jun 7, 2024

• CMS

  Public
  Some ongoing projects in Zhu's group

  HTML

  •88 forks•2828 stars•33 issues•00 pull requests•Updated Mar 31, 2024Mar 31, 2024

• PyXtal_FF

  Public
  Machine Learning Interatomic Potential Predictions

  Python

  •2424 forks•9393 stars•1111 issues•11 pull request•Updated Feb 15, 2024Feb 15, 2024

• PyXtal_DFTB

  Public
  A workflow to combine PyXtal and DFTB for Organic Crystal Screening

  Python

  •

  MIT License

  •00 forks•00 stars•11 issue•00 pull requests•Updated Jul 6, 2023Jul 6, 2023

• MolecularPacking

  Public
  A public repo to compare the crystal packing similarity

  Jupyter Notebook

  •

  MIT License

  •11 fork•44 stars•11 issue•00 pull requests•Updated Jun 25, 2023Jun 25, 2023

• ComputationalPhysics300

  Public
  computational physics class taught at UNLV (Phys300)

  pythonmachine-learningcomputational-physics

  pythonmachine-learningcomputational-physics

  Jupyter Notebook

  •122122 forks•133133 stars•1111 issues•00 pull requests•Updated Sep 8, 2022Sep 8, 2022