The Computational Modelling Group's thermochemistry database
This is the Computational Modelling Group's open database for our thermochemistry data. It contains theoretical results that can be navigated and queried both manually through a browser and automatically. The database is powered by the Resource Description Framework (RDF) and allows sophisticated queries of the data based on the graph pattern relationships between datapoints. These queries are defined using the SPARQL Protocol and RDF Query Language (SPARQL). These queries can be implemented using a variety of different programming languages and make the database extremely flexible.
You can get started by looking through MolHub home's page. The URL for each calculation is generated using the Universally Unique Identifier (UUID) standard. This URL is a convenient name for a species because, as well as being unique, it is simple to paste it into a web browser to look at the corresponding molecule.
Machine access with SPARQL
Machine access to the database is facilitated by the OpenRDF Sesame platform. The url for the database is:
You will not be able to go that link in a browser because it is used exclusively for machine access.
You can download some example Python code here. This script retrieves all species containing only the elements Ti, C, O and Cl. It then adds them to a Cantera input file containing species that were manually collected. This file is then used to calculate equilibrium concentrations at industrially relevant operating conditions. Access to the database is acheived using the Python package 'SPARQLWrapper'.