DiffPy-CMI is a library of Python modules for robust modeling of nanostructures in crystals, nanomaterials, and amorphous materials.
The software provides functionality for storage and manipulation of structure data and calculation of structure-based quantities, such as PDF, SAS, bond valence sums, atom overlaps, bond lengths, and coordinations. Most importantly the DiffPy-CMI package contains a fitting framework for combining multiple experimental inputs in a single optimization problem.

Website http://www.diffpy.org/products/diffpycmi/
Licenses Other (Open)
Categories Powder Diffraction Library PDF
Software Requirements -
Hardware Requirements -
Platforms Mac OS Linux Windows
Languages Python
Input Formats PDB CIF XYZ
Output Formats PDB CIF XYZ
Contact email sb2896@columbia.edu

Installed on the central cluster. In order to set the correct environment variables one has to:

source /sware/exp/python/diffpy-cmi/envar.sh

and then invoke the different modules via

>python or >ipython

Documentation / Tutorials

User guide Tutorials available at the bottom of this page


C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals, J. Phys.: Condens. Matter, 19, 335219 (2007)

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).

L. Granlund, S. J. L. Billinge and P. M. Duxbury, Algorithm for systematic peak extraction from atomic pair distribution functions, Acta Crystallogr. A 71, 392-409 (2015)

Th. Proffen and S. J. L. Billinge, PDFFIT a program for full profile structural refinement of the atomic pair distribution function, J. Appl. Crystallogr. 32, 572 (1999)

Instruments ID15A (ESRF)
This software is used at these institutes
There are 1 example datasets for this software
File Size Download
pdfgui-tutorial.zip 1.6 MB Download