Commission on Quantum Crystallography

Quantum crystallography software

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        Jana2000 Crystallographic computing system for standard, modulated and composite structures.
        lamaGOET lamaGOET offers a friendly graphical interface that allows Hirshfeld Atom Refinement (HAR) and X-ray Constrained Wavefunction (XCW) fitting through Tonto. lamaGOET also allows the interface with dedicated quantum-chemical software (like Gaussian, Orca and the specialized ELMOdb program) with the refinement capabilities of Tonto to perform HAR.
        MoleCoolQt MoleCoolQt is a molecule viewer designed for experimental charge density studies with a user-friendly graphical user interface.
        MolIso Visualization of colour-mapped iso-surfaces from XD grid or GAUSSIAN CUBE files.
        MOPRO Structure and Charge Density Refinement of Crystal Structures. It implements spherical and non spherical, multipolar model of atomic electron density, the latter being necessary to take into account the deformation of electron density arising from interatomic interactions, which becomes visible and quantifiable at subatomic resolution.
        NoSpherA2 Interface for refinements in olex2.refine (cctbx) using any type of non-spherical scattering factors. Includes interface for many QM codes to calculate wavefunctions on the fly for tailor-made scattering factors and partitioning. Also provides tools to calculate many properties available from the wavefunctions used and visualize them.
        Olex Visualisation and topological analysis of the extended structures. The user can also measure bond lengths, interatomic distances, angles between bonds and planes; create centroids and more.
        PHENIX A new Python-based graphical user interface for the PHENIX suite of crystallography software.
        Polaber A program for the calculation and visualization of distributed atomic polarizabilities, quantities which are useful for the evaluation of crystal properties such as the optical indicatrix.
        WinXPRO v.3x new release of the multi-functional WinXPRO for determination of the electron-density-based crystal properties from parameters of the multipole model. The program is available on request (
        XD2016 A Computer Program Package for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental and Theoretical Structure Factors

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