rheedium 2025.10.8

Differentiable RHEED simulations and Reconstruction in JAX

Rheedium

Overview

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

Documentation

Theory and Architecture Guides

• 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
• 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

API Reference

See the full API documentation on Read the Docs.

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{rheedium2024,
  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},
}