GSAS-II: the genesis of a modern open-source all purpose crystallography software package
2013/03/13 by Brian H. Toby, Robert B. Von Dreele, R. B. Von Dreele · 6,037 citations
Chemistry · Materials Science · #Chemistry #Computation #Computational science #Computer graphics (images) #Computer science #Crystal Structures and Properties #Crystallography #Diffraction #Graphics #Machine Learning in Materials Science #Optics #Physics #Programming language #Python (programming language) #Software #Source code #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889813003531
published in Journal of Applied Crystallography 46(2), 544-549 (Wiley)
openalex publication_date 2013/03/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages, as well as many other utilities. GSAS-II is open source and is written largely in object-oriented Python but offers speeds comparable to compiled code because of its reliance on the Python NumPy and SciPy packages for computation. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data. Plans for considerable additional development are discussed.
Citations
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