Over the last few decades there has been a continual development of computer programs and databases directed at storage and manipulation of scientific data. The data these programs manipulate are typically kept in a proprietary format with little thought given to portability, upgrading or interfacing with other software. Hence, there is an inability to share data across programs of between data sources. We believe that many of the difficulties with sharing scientific data and building on previous computational efforts result from the incompatibility of programs and data in the scientific domain. We are involved in exploring an alternative data management technology, namely object-oriented databases (OODB) to develop solutions to these questions. This paper outlines the difficulties in the current representation of scientific data and discusses some features of OODBs that help overcome these difficulties. Then, a data model is presented that effectively models both crystallographic and thermodynamic domains allowing easily extensible and maintainable data and programs.
Venkatesh, R; Hansen, David; Maier, David; and Stanley, James T. II, "Applications of Object Database Technology in Thermodynamics and Materials Science" (1994). Faculty Publications - Department of Electrical Engineering and Computer Science. Paper 6.