A cyberenvironment for crystallography and materials science and an integrated user interface to the Crystallography Open Database and Predicted Crystallography Open Database.

Fennick, Jacob R.; Keith, J. Brandon; Leonard, Robert H.; Truong, Thanh N.; Lewis, James P.

With the advent and subsequent evolution of the Internet the ways in which computational crystallographic research is conducted have dramatically changed. Consequently, secure, robust and efficient means of accessing remote data and computational resources have become a necessity. At present scientists in computational crystallography access remote data and resources via separate technologies, namely SSH and Web services. Computational Science and Engineering Online (CSE-Online) combines these two methods into a single seamless environment while simultaneously addressing issues such as stability with regard to Internet interruption. Presently CSE-Online contains several applications which are useful to crystallographers; however, continued development of new tools is necessary. Toward this end a Java application capable of running in CSE-Online, namely the Crystallography Open Database User Interface (COD UI), has been developed, which allows users to search for crystal structures stored in the Crystallography Open Database and Predicted Crystallography Open Database, to export structural data for visualization, or to input structural data in other CSE-Online applications.

INTERNET; CRYSTALLINE polymers; ONLINE databases; DATABASES; VISUAL programming languages (Computer science); VISUALIZATION; COMPUTER service industry; INTERNET industry

Journal of Applied Crystallography, 2008, Vol 41, Issue 2, p471

0021-8898

Academic Journal

10.1107/S0021889808000381