Rheedium (Documentation)

Overview

Rheedium is a JAX based computational framework for simulating RHEED patterns with automatic differentiation capabilities and GPU acceleration.

To install rheedium

pip install rheedium

or clone it as:

git clone git@github.com:debangshu-mukherjee/rheedium.git

Guides

• Guides Overview - Complete guide index
• Ewald-CTR Tutorial - Complete walkthrough from Ewald sphere to CTR rods
• Kinematic Scattering - Diffraction theory, structure factors, and intensity calculations
• Ewald Sphere - Geometric diffraction conditions in reciprocal space
• Form Factors - Atomic scattering amplitudes and thermal (Debye-Waller) effects
• Surface Rods - Crystal truncation rods, roughness, and finite domain effects
• Layer Control - Controlling which atomic layers contribute to patterns
• Arbitrary Directions - Simulating RHEED from any azimuth or surface orientation
• Data Wrangling - Parsing XYZ, CIF, and POSCAR files
• Unit Cell - Lattice vectors, reciprocal space, and surface slabs
• PyTree Architecture - JAX data structures for GPU acceleration

Tutorials

See the tutorials for hands-on examples.

API Reference

See the full API documentation on Read the Docs.

Development

Install the development environment with:

uv sync --extra dev

Run the static type checker with:

uv run ty check src

Recommended local validation before pushing:

uv run ruff check src/ tests/
uv run ruff format --check src/ tests/
uv run ty check src
uv run pytest -v

License

This project is licensed under the MIT License - see the LICENSE file for details.

Citation

If you use Rheedium in your research, please cite:

@software{rheedium_software,
  title={Rheedium: High-Performance RHEED Pattern Simulation},
  author={Mukherjee, Debangshu},
  year={2025},
  url={https://github.com/debangshu-mukherjee/rheedium},
  version={2025.10.05},
  doi={10.5281/zenodo.14757400},
}