diffpy.structure documentation

diffpy.structure - simple storage and manipulation of crystal structures

Software version 3.1.0.
Last updated December 05, 2022.

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.


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.


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.


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).

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