Application and use of CML within the eMinerals project

Within the eMinerals project we have been making increasing use of CML (the Chemical Markup Language) for the representation of our scientific data. The original motivation was primarily to aid in data interoperability between existing simulation codes, and successful results of CML-mediated inter-code communication are shown. In addition, though, we have discovered several other areas where XML technologies have been invaluable in developing an escientific virtual organization, and benefiting collaboration. These areas are explored, and we show a number of tools which we have constructed. In particular, we demonstrate 1) a general library, FoX for allowing Fortran programs to interact with XML data, 2) a general CML viewing tool, ccViz, and 3) an XPath abstraction layer, AgentX. 1