Figure 3.

Chempound repository graphical interface. Chempound accepts either converted compchem CML or logfiles (which are then parsed by the JUMBO converters into compchem CML). The entries are indexed on 4 main criteria: (I) environment (program, host, dates, etc.) (II) initialization (molecular structure, basis sets, methods, algorithms, parameters, etc.) (III) calculation (the progression of optimization) (IV) finalization (molecular structure, properties, times, etc.) (a) Each entry is displayed with a thumbnail and key metadata (b) Properties and parameters for each entry, all searchable through SPARQL endpoint.