PyWPEM

Python Toolkit for XRD Simulation, Analysis, and Refinement.

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📦 Module Overview

text 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

📊 Tables & Figures

📚 Citation

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

```bibtex @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}, } ```