Structure Determination Software

A full crystallographic software package consists of (1) a structure solution program, (2) a least-squares refinement program, (3) a plotting or graphics program, and (4) optional data utilites. A commercial crystallography software package smoothly integrates these components, but often at a substantial cost. The component crystallography programs are, however, freely available on-line or can be obtained at low cost. For those, like myself, who have more time than money, a functioning package for crystal structure determination can be developed by spending some time integrating these free/low cost programs into a coherent package for student use. The "fuel" for the software package is X-ray diffraction data that can be downloaded from this site.

Click on the thumbnail schematic diagram to obtain an expanded diagram that shows a more detailed view of the steps and components of the structure determination process. The schematic diagram is presented as a "clickable" imagemap. Clicking on any component of the map leads to a link that provides more information about that particular step of the structure determination process and, where appropriate, links to computer files or software relevant to that step.

For detailed descriptions on how to set up low cost structure determination packages for IBM PC's running Linux or DOS operating systems, follow these links:

Go To Main Page

Last modified December 18, 1996