pyobjcryst documentation

pyobjcryst - Python bindings to the ObjCryst++ Object-Oriented Crystallographic Library

Software version 2025.1.0

Last updated August 08, 2025.

Authors

pyobjcryst was written as part of the DANSE open-source project by Christopher Farrow, Pavol Juhás, and Simon J.L. Billinge. The sources are maintained as a part of the diffpy project. The underlying library ObjCryst++ was developed by V. Favre-Nicolin as part of the development of the Fox software.

Further developments including the ability to index and refine powder patterns, solve and display crystal structures, using the global optimisation and least squares algorithms (see the Example notebooks) are provided by Vincent Favre-Nicolin (ESRF).

For a complete list of contributors, see diffpy/pyobjcryst and diffpy/libobjcryst.

Installation

See the README file included with the distribution.

Usage & notebooks

pyobjcryst can be used

• as a backend library to manage crystal structures description in an application like DiffPy-CMI

• in python scripts or notebooks, allowing to:

  • display crystal structures,

  • index and refine powder diffraction patterns

  • solve crystal structures from diffraction data using global optimisation algorithms

  • etc..

  The functionality is similar to what is available in Fox. See the Example notebooks:

  • 3D Crystal structure display

  • Solving the cimetidine structure from its powder pattern

  • Solving the PbSO4 structure from its X and N powder patterns

  • Meta-structure solution using multi-processing

  • Quantitative phase analysis (QPA)

The API documentation can be found in pyobjcryst package.

You can also read the documentation of the underlying ObjCryst++ library.

Acknowledgements

pyobjcryst is built and maintained with scikit-package.

Table of contents

• Examples
  • 3D Crystal structure display
  • Solving the cimetidine structure from its powder pattern
  • Solving the PbSO4 structure from its X and N powder patterns
  • Meta-structure solution using multi-processing
  • Quantitative phase analysis (QPA)
• Package API
  • Submodules
• Release notes
  • 2025.1.0
• License
  • OPEN SOURCE LICENSE AGREEMENT

Indices

• Index

• Search Page