Commercial Crystallographic Software Packages

The commercial packages are the best option if you can afford them. The programs are more polished and better integrated with a consistent file format between programs. Ease of use has also greatly improved as the PC versions of the packages have been released. The main drawback to using these packages is price. All have costs in the thousands of dollars range, an expense that is difficult to justify in small undergraduate departments.

Each of the single-crystal diffractometer vendors in the US market a software package as does B. A. Frenz Associates. Notes on and links to the diffracometer vendor software packages are listed below. Prices listed are usually estimates given to me by sales people and are subject to change.


Enraf-Nonius, vendors of the CAD4 and MACH3 diffractometers, offers three different software packages, although I have not used any of them so take my comments with a grain of salt:-). Two older packages are listed on their web site along with a very recent package called maXus.

XTAL 3.2 is available in a special version for IBM PC's running DOS and a FORTRAN-77 compiler. This package can also be compiled in Linux using the f2c/gcc combination or possibly the new g77 compiler. Enraf Nonius does not list a price, but the price for this package listed at the XTAL home page seems very reasonable: $1300 for package and manual for academic users. A recent update, XTAL 3.4, is available and can be ordered directly from the XTAL developers.

The OpenMoleN package, the most recent version of the popular MoleN package from Enraf-Nonius is avaiable for UNIX systems. This might include Linux-based PC systems, but I have no further information at this time regarding PC implementations or price.

The recently released maXus 1.0 package from Enraf-Nonius runs, at this time, only on SGI workstations, but I have been told that once it is out of beta testing on SGI it will be compiled under Linux. So eventually a PC implementation should be available. Price is much higher, $8250 (for a *site* license I was told), but certainly worth it if the screen shots on the Web site are any guide :-).

Molecular Structure Corporation

A version of the venerable teXsan package has recently been by MSC for Windows95 and Windows NT. Promotional meterial I received recently lists the price of the first copy at $2500, the second copy at $1000, and all subsequent copies at $500 each. Thus five copies of teXsan for Windows would cost a total of $5000 (a copy is a per computer license with licensing controlled by a Dongle plug).

Bruker Analytical X-ray Systems

The SHELXTL Version 5 package from Bruker is, as far as I know, the longest standing PC implementation of a crystallography software package from any of the diffractometer vendors. I have not worked with the latest version, but my previous experience with an earlier version (4.1) of SHELXTL was quite rewarding and I was impressed by its capabilities and ease of use. The last I heard, a single copy of SHELXL can be purchased for $5000, but that was a few years ago. I will try to get an update.

B. A. Frenz and Associates

B. A. Frenz offers the Personal SDP crystallography software package for PC. I have not used this package, but I did fire it up once and was favorably impressed. The interface was more intuitive than SHELXTL at the time, it had pull down menus for example, but I have not seen any of the newer versions. The price has come down dramatically in recent years: a site license for the program can be purchased for $995 and an annual support and update contract for $495. Considering that this allows any faculty memeber or student to load this program onto any of their computers at school and home, the price is extremely reasonable. The slick user interface would seem to make this program ideal for non- or occaisonal crystallographers. One drawback is that the program is available for Win95 only.

Last changed December 10, 1996

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