PyXplore

PyXplore#

PyXplore is a modern, extensible toolkit designed for modeling of X-ray based data, including XRD (X-ray Diffraction), XPS (X-ray Photoelectron Spectroscopy), and EXAFS (Extended X-ray Absorption Fine Structure).

This project empowers researchers to extract structural information, fit spectral profiles, simulate atomic arrangements, and visualize results in a reproducible, notebook-driven environment.

Author#

Bin CAO Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou)

Key Features#

  • Peak Decomposition and Profile Fitting: Based on EM-Bragg Process

  • X-ray Spectrum Support: Integrated workflows for XRD, XPS, and EXAFS analysis

  • Amorphous and Crystalline Materials: Suitable for mixed-phase materials and complex disordered states

  • Atomic Structure Simulation: Support for solid solution models and local distortion analysis

  • Interactive Visualization: Publication-quality plots, contour maps, and data exports

  • Notebook-Based Tutorials: Comprehensive step-by-step guides for practical applications

Theoretical Background#

WPEM Method#

WPEM method is a statistical approach for analyzing powder X-ray diffraction patterns. The method treats diffraction pattern fitting as a probabilistic problem, where each observed intensity point is modeled as a mixture of contributions from different crystallographic phases.

The core algorithm employs the Expectation-Maximization (EM) framework to iteratively refine:

  • Lattice parameters

  • Peak shape parameters (Lorentzian and Gaussian components)

  • Phase fractions

  • Background contributions

The probability density function for each diffraction peak follows a pseudo-Voigt profile, combining Lorentzian and Gaussian components to accurately describe peak shapes arising from both size-strain broadening and instrumental effects.

XRD Analysis#

X-ray diffraction analysis in PyXplore supports:

  • Multi-phase refinement with automatic phase identification

  • Background subtraction using adaptive filtering

  • Amorphous phase quantification

  • Crystallite size and microstrain analysis

XPS and EXAFS#

The toolkit extends beyond XRD to include:

  • XPS: Peak fitting for chemical state analysis and elemental quantification

  • EXAFS: Local structure determination through radial distribution function analysis

Overview#

This documentation is organized with the following structure:

  • Parameters Documentation: Configuration options and input parameters for all functions

  • Results Files: Output file types and their interpretations

  • Tutorials: Interactive notebooks demonstrating specific use cases

  • References: Citation information for relevant academic work

Getting Started#

To begin using PyXplore, navigate to the Tutorials section for practical examples, or explore the parameter configuration documentation for detailed function references.

For issues, contributions, or questions, please visit the GitHub repository or contact the author.

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