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Material Physics and Technology at Extreme Conditions - Laboratory of Crystallography - Prof. Dubrovinskaia

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Software for processing HP XRD dataHide


Processing of the single-crystal X-ray diffraction data (indexing, integration of the reflection intensities, reconstructions of the reciprocal space etc…)

Commercial software. Can be downloaded via Rigaku Oxford Diffraction forum (registration is required)

Cite as: Rigaku Oxford Diffraction, (20xx), CrysAlisPro Software system, version 1.171.xx.xx, Rigaku Corporation, Oxford, UK


Processing of the single-crystal X-ray diffraction data from polycrystalline samples (finding subsets of reflections in the reciprocal space belonging to the distinct crystallites). Compatible with CrysAlisPro software.

Download (free)

Cite as: Aslandukov, A., Aslandukov, M., Dubrovinskaia, N., & Dubrovinsky, L. (2022). Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples. J. Appl. Crystallogr., 55(5), 13831391.
​DOI: 10.1107/S1600576722008081


On-the-fly data processing and exploration of two-dimensional X-ray diffraction area detector data.

Download (free)

Cite as: Prescher, C. & Prakapenka, V.B. (2015). DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration. High Press. Res. 35(3), 223–230.
DOI: 10.1080/08957959.2015.1059835

Software for structure solution and refinementHide


Crystallographic program focused to solution, refinement and interpretation of difficult, especially modulated structures. It calculates structures having up to three modulation vectors from powder as well as single crystal data measured with X-ray or neutron diffraction. Can be launched directly from CrysAlis.

Download (free)

Cite as: Petricek, V., Dusek, M. & Palatinus, L. (2014). Crystallographic Computing System JANA2006: General features. Z. Kristallogr. 229(5), 345–352.
DOI: 10.1515/zkri-2014-1737.


Crystallographic program that links all aspects of the structure solution, refinement and publication process.

Download (after free registration)

Cite as: Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A., & Puschmann, H. (2009). OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Crystallogr., 42(2), 339-341.
DOI: 10.1107/S0021889808042726.


Small and fast crystallographic program for structure solution and refinement. Requires installation of SHELX.

Download (free)

Cite as: Barbour, L. J. (2001). X-Seed - A Software Tool for Supramolecular Crystallography. J. Supramol. Chem. 1(4-6), 189-191.
​DOI: 10.1016/S1472-7862(02)00030-8


SHELX is a set of programs for the determination of small and macromolecular crystal structures by single crystal X-ray and neutron diffraction.

Download (after free registration)

Cite as: Sheldrick, G. M. (2008). A short history of SHELX. Acta Crystallogr. A. 64, 112–122. DOI: 10.1107/S0108767307043930

Other useful linksHide
  • Materials project: Crystal structure and material properties database
  • Bilbao crystallographic server: multipurpose, including finding spacegroup symmetry; permitted Raman and IR modes based on structure (group theory)
  • Peerus: Finds newly published articles based on chosen keywords and authors (google scholar-like alternative)
  • ICSD: Inorganic crystal structure database
  • CCDC: Cambridge crystallographic data centre

Webmaster: Univ.Prof.Dr. Natalia Doubrovinckaia

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