Repositories list

• PyXtal

  Public
  A code to generate atomic structure with symmetry

  crystallographysymmetrynanoparticles+ 1

  crystallographysymmetrynanoparticles2d-materials

  Python

  •

  MIT License

  •8383 forks in MaterSim/PyXtal•394394 stars in MaterSim/PyXtal•99 issues in MaterSim/PyXtal•00 pull requests in MaterSim/PyXtal•Updated Oct 26, 2026Oct 26, 2026

• EpNet-Si

  Public
  An empirical pseudopotential method (EPM) for silicon's electronic band structure calculation

  Python

  •

  MIT License

  •00 forks in MaterSim/EpNet-Si•00 stars in MaterSim/EpNet-Si•00 issues in MaterSim/EpNet-Si•00 pull requests in MaterSim/EpNet-Si•Updated Oct 16, 2026Oct 16, 2026

• LEGO-xtal

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

  Python

  •

  MIT License

  •55 forks in MaterSim/LEGO-xtal•1414 stars in MaterSim/LEGO-xtal•00 issues in MaterSim/LEGO-xtal•00 pull requests in MaterSim/LEGO-xtal•Updated Sep 28, 2026Sep 28, 2026

• pyocse

  Public
  Python Organic Crystal Simulation Environment

  Python

  •

  MIT License

  •22 forks in MaterSim/pyocse•33 stars in MaterSim/pyocse•66 issues in MaterSim/pyocse•00 pull requests in MaterSim/pyocse•Updated Sep 20, 2026Sep 20, 2026

• HT-Magflow

  Public
  HF-Workflow for screening binary & ternary RE-TM magnets using VASP

  Python

  •

  MIT License

  •11 fork in MaterSim/HT-Magflow•00 stars in MaterSim/HT-Magflow•00 issues in MaterSim/HT-Magflow•00 pull requests in MaterSim/HT-Magflow•Updated Aug 25, 2026Aug 25, 2026

• ElectrideFlow

  Public
  DFT-HT Workflow for screening inorganic electrides

  Python

  •

  MIT License

  •00 forks in MaterSim/ElectrideFlow•11 star in MaterSim/ElectrideFlow•00 issues in MaterSim/ElectrideFlow•00 pull requests in MaterSim/ElectrideFlow•Updated Jun 19, 2026Jun 19, 2026

• Ab-PXRD-Solver

  Public
  Ab Initio Powder X-Ray Diffraction Structure Solver

  Python

  •

  MIT License

  •00 forks in MaterSim/Ab-PXRD-Solver•1111 stars in MaterSim/Ab-PXRD-Solver•00 issues in MaterSim/Ab-PXRD-Solver•00 pull requests in MaterSim/Ab-PXRD-Solver•Updated Jun 9, 2026Jun 9, 2026

• ReciprocalXtal

  Public
  Python

  •00 forks in MaterSim/ReciprocalXtal•22 stars in MaterSim/ReciprocalXtal•00 issues in MaterSim/ReciprocalXtal•00 pull requests in MaterSim/ReciprocalXtal•Updated May 22, 2026May 22, 2026

• bending

  Public
  test scripts for organic bending

  HTML

  •

  MIT License

  •00 forks in MaterSim/bending•00 stars in MaterSim/bending•00 issues in MaterSim/bending•00 pull requests in MaterSim/bending•Updated Feb 27, 2026Feb 27, 2026

• .github

  Public
  00 forks in MaterSim/.github•00 stars in MaterSim/.github•00 issues in MaterSim/.github•00 pull requests in MaterSim/.github•Updated Jan 27, 2026Jan 27, 2026

• HTOCSP

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

  Python

  •

  MIT License

  •33 forks in MaterSim/HTOCSP•88 stars in MaterSim/HTOCSP•22 issues in MaterSim/HTOCSP•00 pull requests in MaterSim/HTOCSP•Updated Jan 16, 2026Jan 16, 2026

• LEGO-Xtal-GPU

  Public
  Python

  •

  MIT License

  •00 forks in MaterSim/LEGO-Xtal-GPU•00 stars in MaterSim/LEGO-Xtal-GPU•00 issues in MaterSim/LEGO-Xtal-GPU•00 pull requests in MaterSim/LEGO-Xtal-GPU•Updated Jan 11, 2026Jan 11, 2026

• ComputationalMethods

  Public
  MEGR7172/8172 Course Offered at UNC Charlotte

  Jupyter Notebook

  •

  MIT License

  •11 fork in MaterSim/ComputationalMethods•22 stars in MaterSim/ComputationalMethods•00 issues in MaterSim/ComputationalMethods•00 pull requests in MaterSim/ComputationalMethods•Updated Oct 23, 2025Oct 23, 2025

• AtomisticSimulation

  Public
  MEGR7090 course in Atomistic Simulation in Materials Modeling

  Python

  •

  MIT License

  •33 forks in MaterSim/AtomisticSimulation•88 stars in MaterSim/AtomisticSimulation•11 issue in MaterSim/AtomisticSimulation•00 pull requests in MaterSim/AtomisticSimulation•Updated Oct 12, 2025Oct 12, 2025

• GPR_calculator

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

  Python

  •

  MIT License

  •22 forks in MaterSim/GPR_calculator•88 stars in MaterSim/GPR_calculator•22 issues in MaterSim/GPR_calculator•00 pull requests in MaterSim/GPR_calculator•Updated Jun 16, 2025Jun 16, 2025

• PyLRO

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

  Roff

  •11 fork in MaterSim/PyLRO•00 stars in MaterSim/PyLRO•00 issues in MaterSim/PyLRO•00 pull requests in MaterSim/PyLRO•Updated Nov 16, 2024Nov 16, 2024

• fix_symmetry

  Public
  C++

  •00 forks in MaterSim/fix_symmetry•11 star in MaterSim/fix_symmetry•00 issues in MaterSim/fix_symmetry•00 pull requests in MaterSim/fix_symmetry•Updated Oct 15, 2024Oct 15, 2024

• xtal_lego

  Public
  Python

  •

  MIT License

  •00 forks in MaterSim/xtal_lego•00 stars in MaterSim/xtal_lego•00 issues in MaterSim/xtal_lego•00 pull requests in MaterSim/xtal_lego•Updated Aug 18, 2024Aug 18, 2024

• vasprun

  Public
  quick analysis of vasp calculation

  vasppostprocess

  vasppostprocess

  Python

  •1616 forks in MaterSim/vasprun•3838 stars in MaterSim/vasprun•33 issues in MaterSim/vasprun•22 pull requests in MaterSim/vasprun•Updated Jun 7, 2024Jun 7, 2024

• CMS

  Public
  Some ongoing projects in Zhu's group

  HTML

  •88 forks in MaterSim/CMS•2727 stars in MaterSim/CMS•33 issues in MaterSim/CMS•00 pull requests in MaterSim/CMS•Updated Mar 31, 2024Mar 31, 2024

• PyXtal_FF

  Public
  Machine Learning Interatomic Potential Predictions

  Python

  •2323 forks in MaterSim/PyXtal_FF•9393 stars in MaterSim/PyXtal_FF•1111 issues in MaterSim/PyXtal_FF•11 pull request in MaterSim/PyXtal_FF•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 in MaterSim/PyXtal_DFTB•00 stars in MaterSim/PyXtal_DFTB•11 issue in MaterSim/PyXtal_DFTB•00 pull requests in MaterSim/PyXtal_DFTB•Updated Jul 6, 2023Jul 6, 2023

• MolecularPacking

  Public
  A public repo to compare the crystal packing similarity

  Jupyter Notebook

  •

  MIT License

  •11 fork in MaterSim/MolecularPacking•55 stars in MaterSim/MolecularPacking•11 issue in MaterSim/MolecularPacking•00 pull requests in MaterSim/MolecularPacking•Updated Jun 25, 2023Jun 25, 2023

• ComputationalPhysics300

  Public
  computational physics class taught at UNLV (Phys300)

  pythonmachine-learningcomputational-physics

  pythonmachine-learningcomputational-physics

  Jupyter Notebook

  •121121 forks in MaterSim/ComputationalPhysics300•141141 stars in MaterSim/ComputationalPhysics300•1111 issues in MaterSim/ComputationalPhysics300•00 pull requests in MaterSim/ComputationalPhysics300•Updated Sep 8, 2022Sep 8, 2022