Background Information

CRYSTMET contains chemical, crystallographic and bibliographic data together with associated comments regarding experimental details for each study. Using these data, a number of associated files are derived, a major one being a parallel file of calculated powder patterns. These derived data are included within the CRYSTMET product.

The CRYSTMET database is embedded in a generalized crystallographic database software environment. This environment provides all the necessary tools for database searching, data analysis and manipulation, crystallographic visualization and associated statistical graphics. All databases within this environment are of a relational type and use the Microsoft Jet relational engine.

Features in CRYSTMET

Entry into CRYSTMET is via a number of search screens which provide intuitive and easy access to searching, analysis and visualization. Major entry points are chemistry, bibliography, cell and powder spectra. All screens are of form types with many being "point-and-click" for query input. For example, searching for chemistry is performed using an active Periodic Table as input. Results of queries reside in sets which can be further manipulated using logical operations.

The output for each entry can be manipulated using tools provided to calculate geometry, powder diffractometer trace with peak positions highlighted, 3-d structure plots with extensive plot options for compound manipulation. All software analysis, calculation of diffraction patterns and structure visualization are instantaneous, being calculated directly from the database entries. Changing plot options and the calculation of diffraction spectra using a number of x-ray sources can be performed interactively. Plotting tools enable the user to construct a variety of solids such as surfaces, spheres, cylinders and disc from any structure in the database.

Tools are provided to output the results in a variety of file formats.

Historical Background

CRYSTMET® is a database of critically evaluated crystallographic data for metals, including alloys, intermetallics and minerals. Started in 1960 by Cromer and Larson at Los Alamos, its development was continued by the National Research Council of Canada. In 1996 the production and dissemination of CRYSTMET® was transferred to Toth Information Systems.

Computer Configuration

• PC running Windows 98, 2000, NT or XP
• Recommended Minimum configuration
• Pentium Class processor
• 64 Mb memory
• 300 Mb free disk space
• 800 x 600 Display running in High Colour (16 bit) mode or better

A parallel Web-based system is also available for intranet access to CRYSTMET

Demonstration version of CRYSTMET®

A demonstration version of CRYSTMET® is now available, within the Materials ToolKit environment, for downloading. After downloading, double-click on the icon and it should install directly on any PC running windows 98, 2000, NT or XP. Running the software is intuitive using point-and-click. When viewing structures, there are many options which can be invoked using the right mouse button. For the diffraction profile, a zoom-in feature is present by placing a rectangle over the desired region using the mouse cursor.

Licenses and ordering information

Toth Information Systems, Inc.

In Japan

Japan Association for International Chemical Information

http://www.jaici.or.jp