PyWPEM

Python Toolkit for XRD Simulation, Analysis, and Refinement.

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📦 Module Overview

PyWPEM/
├── __init__.py
├── WPEM.py
│
├── Amorphous/
│   ├── fitting/
│   │   ├── __init__.py
│   │   └── AmorphousFitting.py
│   └── QuantitativeCalculation/
│       ├── __init__.py
│       └── AmorphousRDF.py
│
├── Background/
│   ├── __init__.py
│   └── BacDeduct.py
│
├── DecomposePlot/
│   ├── __init__.py
│   └── plot.py
│
├── EMBraggOpt/
│   ├── __init__.py
│   ├── EMBraggSolver.py
│   ├── BraggLawDerivation.py
│   └── WPEMFuns/
│       ├── __init__.py
│       └── SolverFuns.py
│
├── Extinction/
│   ├── __init__.py
│   ├── CifReader.py
│   ├── XRDpre.py
│   ├── wyckoff/
│   │   ├── __init__.py
│   │   └── wyckoff_dict.py
│   └── m3gnet/
│
├── GraphStructure/
│   ├── __init__.py
│   └── graph.py
│
├── Plot/
│   ├── __init__.py
│   └── UnitCell.py
│
├── Refinement/
│   ├── __init__.py
│   └── VolumeFractionDertermination.py
│
├── StructureOpt/
│   ├── __init__.py
│   └── SiteOpt.py
│
├── XRDSimulation/
│   ├── __init__.py
│   ├── Simulation.py
│   └── DiffractionGrometry/
│       ├── __init__.py
│       └── atom.py
│
├── WPEMXAS/
│   ├── __init__.py
│   ├── EXAFS.py
│   └── fftdemo.ipynb
│
├── WPEMXPS/
│   ├── __init__.py
│   └── XPSEM.py
│
└── refs/
    ├── International_Union_of_Crystallography.pdf
    └── WPEM_Manual.pdf

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📊 Tables & Figures

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📚 Citation

If you use this toolkit in your research, please cite:

@misc{cao2025pyxplore,
  author       = {Bin Cao and Tong-Yi Zhang},
  title        = {PyXplore (Revision 56c956f)},
  year         = {2025},
  url          = {https://huggingface.co/datasets/caobin/PyXplore},
  doi          = {10.57967/hf/6055},
  publisher    = {Hugging Face}
}

@article{CAO2024,
  author = "Bin CAO and Tongyi ZHANG",
  title = "{WPEM manual}",
  year = "2024",
  month = "12",
  url = "https://figshare.com/articles/dataset/WPEM_manual/28078985",
  doi = "10.6084/m9.figshare.28078985.v3"
}

@patent{zhang2025em_xrd,
  author       = {Tong-Yi Zhang and Bin Cao and Zhenjie Feng and Qiling Xiao and Zihan Wang and Qian Zhang and Jiahao Wang},
  title        = {A Full Spectrum Line Fitting Method for Powder X-ray Diffraction Patterns Based on Statistical Modeling and Expectation-Maximization Algorithm},
  type         = {Patent},
  number       = {ZL202210408314.X},
  national     = {CN},
  year         = {2025},
  note         = {Authorization No.: CN 114972185 B, Authorized on April 11, 2025},
}