DiffPy-CMI
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 |
| How-to | |
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Installed on the central cluster. In order to set the correct environment variables one has to:
and then invoke the different modules via
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| Documentation / Tutorials | |
| References | |
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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) |
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| Instruments | ID15A (ESRF) |
| File | Size | Download |
|---|---|---|
| pdfgui-tutorial.zip | 1.6 MB | Download |
