• Download: Windows (zip - 57 Mi), MacOS (dmg - 48 Mi), Linux (appimage - 52 Mi)
• fit macros for an automated analysis of powder and/or single-crystal data. Up to 20 fit macros customizable by drag'n'drop of illustrative pictograms representing different fit parameter categories, each fit macro having up to 40 refinement steps. Fit macros can be chosen from a list in the fit and batch fit windows
• indexing tool based on the successive dichotomy method; automatic peak search with simple slider as threshold; indexing options like crystal systems to include, maximal number of impurity reflections, search ranges and precision; visualize solutions as bar plots or as LeBail fits with possibility of refining offsets and peak profiles; space group analysis and optional output of reduced (Niggli) cells
• multithreading for heavy calculations like refinements or indexing procedures allows the app to be responsive throughout the processes
• new play/pause buttons above the unit cell plots for controlled rotations and zoom of the structure
• new options and more flexibility in batch fits: fit flags can be set and refinements can be done for individual patterns or groups of patterns in a batch
• single calculations of polarisation matrices for different polarisation and analysis axes (++, +-, -+, --) can be triggered in the main window by setting the respective signs on the initial polarisation and the cell efficiency (in the settings)
• adapted the loading routine to the new Nomad output of fli files
• export of m2p-files from simulated powder patterns
• improved undo button which now restores the entire fit model ('refine nuclear' checkbox, constraints, isotropic/anisotropic atoms, number of background points, etc.)
• LaTeX export of lattice constants with error bars (after powder fit)
• possibility to mask individual atoms for the export of cleaner figures
• raf-file import including UB matrix, lattice constants and wavelength
• 'Full window' button is now an action in the 'View' menu
• Bugfixes: fixes an eventual crash after the refinement process for structures with atomic positions like 1/3, fixes merging of data when correcting for 3He cell (bug introduced in v5.3), avoids crash due to overlapping excluded regions, change of x-axis in pattern editor now correctly works for multiple (TOF) files, extinction model is now taken into account for calculation of reflection lists and intensity maps, loading saved batch fit results now shows the correctly calculated patterns when opening the batch fit window
• Bugfixes 16/10 (v6.0.1): magnetic structure factor was falsely calculated even when the twin law was not fulfilled; orientation fix of twins in SNP and FR calculations; improved output of symmetry operators and Wyckoff positions in the Space Group Tables window, when a space group was transformed to another centering (this also fixes eventual crashes when irreps are calculated for such a transformed setting); when the polarisation sign is changed for a data set within the fit window, the sign of the spin filter cell efficiency is also inversed internally (the in and output of the efficiency is always positive in the fit window)

• Download: Windows (zip - 55 Mi), MacOS (dmg - 46 Mi), Linux (appimage - 112 Mi)
• Space group tables listing the symmetry operators and Wyckoff positions
• Magnetic space groups and magnetic superspace groups
• Space group transformation tools allowing to convert to any alternative setting and to adapt magnetic (super)space groups to their parent space group
• Preview of the structural and magnetic degrees of freedom including deformation of bonds and polyhedra
• improved loading of mcif-files concerning magnetic (super)space groups, better compatibility with files from the Bilbao Crystallographic Server and Isodistort
• Better control of rounding erros: atomic positions like 0.33333 or 0.66667 etc. are now internally converted to 1/3 and 2/3, respectively
• Bugfixes: corrected generation and visualization of k-domains; S-domains of magnetic structures created with the Irrep tool were not generated in the same way as for magnetic structures with user-defined symmetry operators; TOF data could not be loaded in the pattern editor; minor GUI fixes
• Bugfixes 09/10 (v5.1.1): fixes the 'Add' function in intensity maps (bug introduced in v5.0); propgation vector components 0.333 and 0.667 are internally converted to 1/3 and 2/3, respectively; spin-correlation toolbar icon was not disabled when no magnetic ion was present; fixes wrong peak labels in simulated powder patterns (TOF instead of 2th and vice versa)
• Bugfixes 16/10 (v5.1.2): fixes a crash which could occur when unchecking 'Refine nuclear' and starting a fit after re-entering the fit window; changing weight or wavelength of a dataset now shows the actual value in the input dialog; new guide to the eye (hkl planes)
• Bugfixes 23/10 (v5.1.3): corrections in the symmetry transformation of the local reference in the multipole and orbital models; adapted Slater coefficients in orbital model to be equivalent to multipole model; bugfix in the visualization of multipoles in trigonal and hexagonal systems; GUI fix when multiple phases with origin/axes choices are present; irreducible representations are no longer saved in the xml-file when magnetic (super) space groups are used afterwards; fixes random numbers of observed peak intensities in powder patterns when calculated intensity is 0;
• Bugfixes 13/11 (v5.1.4): fixes a crash on Windows when transforming MSGs or MSSGs; corrected mcif output of refined magnetic moments when multiple magnetic ions are present; minor bugfixes in previewing structures from 'Space group tables' for some centered structures; bugfix when generating symmetry operators for transformations to larger unit cells (>3)
• Bugfixes 27/11 (v5.1.5): fixes a crash on Windows when using certain space groups with origin choice 1; corrected space group label when origin choice and transformation string are present (in space group tables and sample info); 30/11: fixed missing operator output (introduced 27/11) in space group tables and irreps window 

• Download: Windows (zip - 57 Mi), MacOS (dmg - 48 Mi), Linux (appimage - 94 Mi)​​​​​​​   
• New phase transition tool: Define multiple phases and then plot integrated intensities or polarization matrix elements across the different phases. This is useful to explain an observed temperature/field/pressure dependence or to prepare an experiment.
•     Option to export (magnetic) form factors into a pdf or ASCII file
•     Customizable toolbar buttons
•     Option to create a supercell from a structure given in P1 symmetry
•     'Subtract dataset' option in data reduction window is now also possible for *.sf and *.bra files
•     wavelength-dependent incoherent scattering cross section for hydrogen (see manual)
•     Bugfixes: Setting constraints under the 'Constraint' tab does not update the model parameters anymore (avoids unwanted overwriting and eventual crashes); If integrated intensity data contains a zero-valued sigma, it is now automatically set to 1 in order to avoid divisions by 0
•     Bugfix 19/01 (v4.4.1): Fixes a crash when re-loading saved crystal frames for absorption correction (and adds new 'Hide crystal model' option)
•     Bugfix 26/01 (v4.4.2): Constraints with 'various' moment moduli were falsely detected as error

• New Rietveld refinement feature: single or correlated refinement of x-ray and neutron powder patterns, possible co-refinement with integrated intensities and/or polarimetry data. Implemented presets allow to select appropriate starting values for different configurations of ILL diffractometers. The live update of the calculated pattern with any manual change of parameters allows to quickly adapt e.g. the scale factor or lattice constants before starting the refinement. Background points and excluded regions can conveniently be drawn and edited. Results have been validated against FullProf using numerous datasets.
•     Batch fit of a series of powder patterns using one (magnetic) structure model. The observed and calculated patterns can be visualized by scrolling through the list of loaded files. A refined parameter can easily be plotted against temperature, composition or pattern number with a single click. Multiple parameters can be drawn against the left or right y-axes in the same plot.
•     Pattern plotter for the visualization of powder data. Powder patterns can be offset, added or subtracted. A series of patterns can be plotted in 1D, 2D and even 3D, e.g. for the vizualization of thermodiffractograms.
•     New weight triangle for the graphical selection of weight factors for correlated refinements
•     Simple constraints between (sets of) parameters can now be set conveniently by evoking a context menu (right-click on the parameter label).
•     Cones visualizing the spin envelope can now optionally be plotted for conical magnetic structures
•     Improved calculation speed of error values
•     Convergence criterium eps was changed from smallest relative parameter shift Delta to Delta/(eps*esd) < 1  (esd = estimated standard deviation); small corrections and better performance in the way standard deviations are calculated
•     Improved ‘view results’ and ‘export results’ functions
•     Option to convert a structure to P1
•     Added the option not to merge Friedel pairs for non-centrosymmetric structures in the data reduction window
•     Added magnetic form factors for rare-earth elements
•     Possibility to hide the unit cell axes or to plot less than the 1st unit cell in order to focus e.g. on particular layers in a structure
•     The tutorial videos at the bottom of this website are now linked to the enhanced manual.
•     Bugfixes: the intensity of -q satellites for half-integer propagation vectors where +q is equivalent to -q was wrongly calculated; numerous GUI bug fixes related to multiphase xml files; plot of fit results with SNP data was sometimes erroneous; atom sizes of additional atoms in bonds and polyhedra were wrong; 180 degree angles between spins were sometimes shown as nan (after shift-clicking two spins); cross-section type and purely magnetic scattering was not set when integrated data was re-loaded; bug fix in the refinement of nuclear structure parameters together with SNP data; OpenGL contents were sometimes not drawn when first initialised (e.g. first drawing of unit cell, ADP ellipsoids); bug fixes related to constraints when various constraints and multiphase structures were involved; small corrections as to how the calculation of intensity maps is handled when multiple phases are present; anomalous dispersion parameters were not saved when form factor values were entered manually and not as a linear combination of implemented elements
•     Bugfixes 02/09 (v4.0.1): new 'merge Friedel pairs' option for non-centrosymmetric space groups was not taken into account until it was re-checked or the space group was changed; upon changing a magnetic moment parameter in the fit window the powder pattern was not modified unless the magnetic structure was described using the irrep tool; lattice parameter c was not refinable for trigonal space groups in hexagonal setting when lattice constraints are active
•     Bugfixes 10/09 (v4.0.2): mixed refinements including powder data followed by removing the powder data (either by setting the POW weight to 0 or deleting the pattern) led to a crash; domain and twin populations are now automatically unchecked and disabled when a powder-only refinement is done (like the scale and extinction parameters when no integrated intensity data is present)
•     Bugfixes 15/09 (v4.0.3): fixes a bug in the Windows version where exported figures had a black background; fixes a problem with coordination polyhedra correctly shown in the main window but not in full-window, spin-correlation and multi-q mode; the deletion of a background point without modifying any parameter afterwards led to 'nAn' fit iterations; resolves a crash when the batch-fit window was opened after a standard fit procedure (i.e. in the same session)
•     Bugfixes 20/09 (v4.0.4): fixes a crash when entering the fit window with more than one integrated intensity file (bug introduced in v4.0); fixes a crash when hovering the mouse over the peak labels in the pattern simulation window (bug introduced in v4.0); several GUI elements (e.g. domain window button, basis vectors button, box boundaries) are disabled at the start of the program to avoid crashes; single peak calculations could lead to a crash when at least one non-magnetic and at least one magnetic phase was present; constraints between different powder patterns are now deleted when the respective pattern file is deleted in the data tab of the fit window; if INT data is completely removed in the fit window it is now saved to the *.xml file
   

• huge graphic update: significantly improved performance due to the use of vertex/fragment shaders and instancing, face culling, etc.; antialiasing through multisampling, correct transparencies due to back-to-front rendering,
•     improved export of graphics allowing to create publication and poster quality figures
•     new feature: generate and plot bonds and polyhedra and customize their appearance
•     new coordinate axes instead of colored cell edges
•     smart legend automatically showing the atoms or sites which are drawn in a different style
•     spin envelopes can now be drawn with an envelope edge, split sites can optionally show the occupations by drawing atoms with two colors
•     multiple cell edges can be drawn optionally and the plot automatically recenters, when the boundaries are changed
•     light position can be adjusted by Alt-dragging the scene
•     object resolution can be adjusted to either increase the rendering performance or the plot's details
•     perspective shortcuts to view a structure along the direct or reciprocal axes; perspective and zoom as well as the cell boundaries are now saved in the xml file
•     3D maps of the reciprocal space and magnetization density; this feature is particularly interesting for non-orthogonal systems
•     support for all monoclinic setttings listed in the International Tables Vol. A; space groups with origin choices and trigonal space groups with rhombohedral or hexagonal axes settings will now open a combo box from which to choose
•     improved click & select feature now highlights the selected object in a different color
•     bugfix in saving the magnetic symmetry operator 'u-v'
•     bugfix in re-saving loaded prefactors of basis vectors of the irreducible representations
•     bugfix in the calculation of powder patterns: intensities of magnetic peaks were ignored, when the nuclear peak is forbidden and the propagation vector is 0
•     bugfix in loading certain *.cif formats created by Vesta
•     bugfix 03/11: axis labels were not exported in 3D maps
•     bugfix 10/11: IN22 numors can now be converted into a fli file as well as 1-point scans (no background correction); matrix elements with negative incident polarisations had the wrong sign
   

•     changes in the description of magnetic domains: Symmetry operators not in the little group will complex conjugate the Fourier coefficients and invert the phase in the magnetic domain. For an inversion domain (-x -y -z) the check box 'chiral' should therefore no longer be activated.
•     added the 'minimum tilt' geometry as used e.g. on D10, added further 'blind reflection actions' and fixed a few bugs in the angle calculation concerning softlimits
•     bugfix in the use of basis vectors, where the phase was not correctly applied
•     bugfix in the load routine of xml files, where the refinement flags of twin and domain populations was not correctly read
   

    implementation of absorption correction for special sample shapes (see demo video below)
    crystal model utility for indexing limiting faces of the sample
    DPI scaling for Windows machines with high-resolution screens
    mouse sensitivity settings for OpenGL widgets
    adjustable font size
    constraints in the middle of the list can now be deleted by rightclicking the parameter to be constrained
    more decimals in constraint summand
    bugfix when viewing or exporting fit results of integrated intensities and flipping ratios
    bugfix in the plot of fit results (obs and cal axes were inverted)
    bugfix in determining if twin's (hkl) is integer +/- k

•     added the option to refine on purely magnetic intensities (no changes are necessary in the description of the nuclerar/magnetic structure, the nuclear structure factor will simply be ignored)
•     in the data reduction window it is now possible to subtract a second (high temperature) data set, missing reflections can either be ignored or set to zero (see manual)
•     bugfix in the manual deletion of (hkl) reflections (view data table) in the case of integrated intensities

•     bugfixes in the export to an *.int file from a *.col file
•     user-defined form factors and scattering lengths are now saved before the Atoms section in the *.dat file (for backward compatibility modify the *.dat file manually)
•     reflection lists are generated with a maximum Fn/Qm of 100 (instead of 10)
•     bugfix for constraints, when various constraints are used with nuclear and magnetic refinement