diffpy.structure documentation

diffpy.structure - Crystal structure container and parsers for structure formats.

Software version 3.3.1rc0.
Last updated June 27, 2025.

The diffpy.structure package provides objects for storing atomic coordinates, displacement parameters and other crystal structure data. diffpy.structure supports import and export of structure data in several structure formats such as CIF, PDB, xyz. It provides conversion between fractional and absolute Cartesian coordinates, functions for symmetry expansion from asymmetric unit and generation of symmetry constraints for atom positions and displacement parameters. diffpy.structure includes definitions of all space groups in over 500 symmetry settings.

Authors

diffpy.structure is developed by members of the Billinge Group at Columbia University and at Brookhaven National Laboratory including Pavol Juhás, Christopher L. Farrow, Xiaohao Yang, Simon J.L. Billinge.

For a detailed list of contributors see https://github.com/diffpy/diffpy.structure/graphs/contributors.

Acknowledgments

Space group codes in spacegroupmod.py and mmlibspacegroups.py originate from the pymmlib project, http://pymmlib.sourceforge.net. Less common settings of space groups were generating using the Computational Crystallography Toolbox, http://cctbx.sourceforge.net.

diffpy.structure is built and maintained with scikit-package.

Reference

If you use this program for a scientific research that leads to publication, we ask that you acknowledge use of the program by citing the following paper in your publication:

P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge, Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems, Acta Crystallogr. A 71, 562-568 (2015).

Installation

See the README file included with the distribution.

Table of contents

Indices