Crystallographic resources

Crystallographic software list

Browse by initial letter: A B C D E F G H I J K L M N O P Q R S T U V W X Y Z [Other] or search for a software package

TechDig Tool for digitizing data from an image of graph or plot from Ron Jones.
TEMStrain A package for analysis of convergent beam electron diffraction (CBED) patterns; in particular, for refinement of lattice parameters based on multiple CBED patterns.
TER_SL Calculates x-ray specular reflection from multilayers at grazing incidence. It can account for small interface roughness using Nevot and Croce's method, and the high rms roughness can be simulated with transition layers.
Tessel Tessel2 is a 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations.
TESTSYM cell symetry checking, see CCP14.
TeXsan From data processing to structure solution, modeling, refinement
Thermo Calc Software and databases for thermodynamic calculations
TOP Protein TOPological comparison program which detects whether there are structural similarities between two proteins.
TOPAS-Academic General non-linear least squares system driven by a scripting language. Applied to solid state chemistry and optimization. Contains minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. Academic version of BRUKER-AXS TOPAS.
TOPOS Package for calculation of geometrical and topological properties of crystal structures.
TOPXD Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism
Torsions Phi-psi values from a PDB file. Author: Andrew CR Martin at UCL.
TRACER Cell symetry checking, see CCP14.
TRACES DIFFTECH Powder X-ray Diffraction Software
TRANSQ General purpose program for the simulation of white beam Laue topographs.
TreeView TreeView
TREOR90 indexing, see CCP14.
TriMerge A full understanding of a structure can only be obtained from a three dimensional reconstruction of the structure. Our 3-dimensional programs TriMerge and TriView allow the 3-dimensional reconstruction of a structure from a tilt series of electron micrograph images, and the visualisation on the PC screen.
Triple Triple is used for processing diffraction intensities, obtained from either electron diffraction or X-ray diffraction or from amplitudes and phases obtained from high resolution electron microscopy images.
Triton Image processing by Fourier transforms and wavelets.
TriView TriView for the 3-dimensional reconstruction of a structure on a PC. TriView gives PC users access to visualisation techniques normally only available on expensive workstations, and advanced programming ensures rapid response times, even on a PC.
TRY Helps in crystal structure analysis of hard problems, with many atoms and few diffraction data, from the early stages (getting the correct model by trial), to the refinement stage.
Turbo Frodo General purpose molecular modelling environment to model de novo macromolecules, polypeptides as well as nucleic acids, to build such macromolecules from experimental 3-D data obtained from X-ray crystallography and NMR and to display the resulting models using various representations including Van der Waals and Connolly's molecular dot surfaces as well as spline surfaces. For Linux and HPUX use the Turbo Frodo X version.
TVtueb 2D analysis of paramagentic diffuse neutron scattering data. Program by Jens-Uwe Hoffmann and Rainer Schneider at HMI Berlin.
TWIN3.0 The principle features of Twin3.0 for Windows are: 1. Single crystal data sets can be tested if they are subject to twinning by merohedry; 2.The volume fractions of the different twin domains can be estimated.
Twiny A small software to compute the angle between corresponding directions in a twinned crystal from a known twin element or vice versa.
TXM-Wizard A program for advanced data collection and evaluation in full-field transmission X-ray microscopy.