Computational Chemistry is becoming increasingly important in the scientific process due to its capabilities in predicting molecular properties and reaction pathways, energetics and kinetics.  To address this need Chemical Semantics, with grant support from the U.S. Department of Energy, are in the second phase of development of a semantically enabled portal for publication, searching, and archiving of computational chemistry calculations.<br/> <br/>This presentation will discuss the Chemical Semantics Markup Language (CSX), the file format used to transmit calculation results to the portal.  CSX is designed to capture metadata about the published data, the chemical system under study, the type of calculation and input parameters, and calculation results.  Copies of the calculation input and output files can also be stored within a CSX file, making it a perfect format for archiving of calculation results.  In addition to the layout of CSX files, a discussion of how CSX metadata is transformed into linked semantic data will be presented along with current status of efforts to promote CSX as a new standard output format for computational chemistry software.

Standard data format for computational chemistry: CSX

249th National Meeting (2015)

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