Crystallographic data analysis software

  • What is diffraction data analysis in crystallography?

    High-quality diffraction data can be further processed for indexing and integration to data scale using available software.
    Since the X-ray detector can only record intensities but not phases of the electromagnetic waves, the phase problem is the trickiest part in determining a crystal structure..

  • What is GSAS software?

    GSAS (General Structure Analysis System) is a comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data..

  • This web site is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals.
  • WinGX is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules.
    It provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs.
These programs enable high-quality data analysis that is accessible to novices while still powerful enough to meet the demands of an expert practitioner. ATOMS 
Crystallographic data analysis software
Crystallographic data analysis software

American molecular modelling software company

OpenEye Scientific Software is an American software company founded by Anthony Nicholls in 1997.
It develops large-scale molecular modelling applications and toolkits.
Following OpenEye's acquisition by Cadence Design Systems for $500nowrap> million in September 2022, the company was rebranded to OpenEye Cadence Molecular Sciences and operates as a business unit under Cadence.

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