The Materials ToolKit is a software package that puts at the fingertips of materials modelers an integrated collection of crystallographic tools that assists them in the creation of models of materials in view of quantum computations, or in the interpretation of the results of such computations.

This collection of fully general and highly graphical tools operates on the structure description stored in an editable ASCII screen. A single command screen puts at the user’s fingertips simple utilities like distances and angles or powder-pattern calculations, but also less common interactive modular utilities like editable surface models parallel to any lattice plane; editable content for fully general supercells; adsorption modeling for catalysis studies; epitaxy modeling; push-button derivation of the conventional description within a distance tolerance for any structure model. Additional tools comprise 3D plots of predicted morphology, of Voronoi polyhedra, of voids and channels, of radial plots for selected properties calculable from their tensor expression, like uniaxial compression or shear, or the three speeds of sound, cluster modeling and their calculated diffraction pattern, listing of possible twin laws, an aid for indexing of convergent-beam electron diffraction patterns, easy storage and retrieval of multi-model files etc. For technical information on this product access the help files for a full description. A manuscript describing the Materials Toolkit-2.0 functionality has recently been published in the Journal of Applied Crystallography 38, 697-705 (2005). For details on licensing and pricing please contact, by email John Rodgers or by telephone (613) 998-9076.