PyXplore 2026.6.17

A powder X-ray diffraction analysis and materials-characterization toolkit

PyXplore

PyXplore is a Python toolkit for powder X-ray diffraction (XRD) analysis and broader materials characterization.

It bundles the WPEM (Whole-Pattern Expectation-Maximization) refinement engine together with utilities for XRD simulation, background fitting, peak decomposition, XPS / EXAFS spectrum analysis, amorphous-material RDF calculation, and crystal-graph generation for machine-learning workflows.

Paper: https://arxiv.org/abs/2602.16372

---

Features

• WPEM XRD refinement — Whole-pattern EM solver for crystallographic refinement, lattice-constant optimization, and quantitative phase analysis.
• XRD simulation — Simulate diffraction patterns from CIF files; supports supercells, solid solutions, vacancies, grain-size broadening, preferred orientation, thermal vibration, and zero-shift.
• Background fitting — FFT + Savitzky-Golay two-stage filter for XRD / XPS / Raman background removal.
• Extinction analysis — Compute systematic extinctions and multiplicity factors for all seven crystal systems.
• Amorphous materials — Multi-peak amorphous fitting and radial-distribution-function (RDF) calculation.
• XPS decomposition — EM-based decomposition of X-ray photoelectron spectra with satellite-peak handling.
• EXAFS analysis — k-space / R-space EXAFS data processing with wavelet & Fourier inverse transforms.
• Crystal graphs — Convert CIF batches into node/edge graph representations for GNN training.
• Structure relaxation — Optional M3GNet-based geometry relaxation.
• Substitutional search — Bayesian-optimization-driven solid-solution composition search.

Installation

pip install PyXplore

Requirements

• Python ≥ 3.8
• numpy, scipy, pandas, matplotlib, sympy, scikit-learn, tqdm
• pymatgen, monty
• ipywidgets, ipython, plotly, PyWavelets
• (Optional) tensorflow, ase — required only for the m3gnet extra

Public API

All high-level entry points are exposed under PyXplore.WPEM:

Function	Purpose
XRDfit	Whole-pattern XRD refinement (WPEM engine)
BackgroundFit	Two-stage FFT + Savitzky-Golay background fitting
FileTypeCovert	Convert .dat / .xrdml files to standard format
Amorphous_fit	Amorphous multi-peak fitting
AmorphousRDFun	Radial distribution function calculation
Plot_Components	Plot decomposed-peak components
XRDSimulation	Single-crystal / supercell XRD simulation from CIF
CIFpreprocess	CIF reading, unit-cell preview, extinction calculation
SubstitutionalSearch	Bayesian-optimization-driven solid-solution search
XPSfit	XPS spectrum EM decomposition
EXAFSfit	EXAFS k-space / R-space processing
CryGraph	Crystal-graph generation from a folder of CIFs

Utility helpers — ToMatrix, ToAdj, split_datasets, Laplacian — are also available under PyXplore.WPEM.

Citation

If you use PyXplore in your research, please cite:

@article{cao2026wpem, title={AI-Driven Structure Refinement of X-ray Diffraction}, author={Bin Cao, Qian Zhang, Zhenjie Feng, Taolue Zhang, Jiaqiang Huang, Lu-Tao Weng, Tong-Yi Zhang}, journal={arXiv preprint}, year={2026}, url={https://arxiv.org/abs/2602.16372v1} }

About

Developed and maintained by Bin Cao, PhD of the Hong Kong University of Science and Technology (Guangzhou).

• Personal page : https://bin-cao.github.io
• Repository : https://github.com/Bin-Cao/PyWPEM
• Contact : [e-mail]

Please open an issue on GitHub for bug reports, feature requests, or general questions.

License

Released under the MIT License.