An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software.

A close-contact penalty factor has been added to the GEST structure solution from powder diffraction data software to differentiate chemically unreasonable structure models from potentially correct models. In order to eliminate the chemically unreasonable structures, the penalty factor is added to the Bragg R factor. This has proved to be an effective approach. [ABSTRACT FROM AUTHOR]