The CoMo Group's thermochemistry knowledge-graph

This is the Computational Modelling Group's open knowledge-graph for our thermochemistry data. It contains theoretical results that can be navigated and queried both manually through a browser and automatically. The knowledge-graph 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 knowledge-graph extremely flexible.

Manual browsing

You can get started by looking through the Quantum Chemistry Knowledge-Graph's home 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.

The present knowledge-graph is an evolution of an earlier database called MolHub. The main difference between the old and new versions is that the new one is using ontologies and thus facilitates inferencing and reasoning as well as semantic interoperability with other web-services within the J-Park Simulator (JPS).

Machine access with SPARQL

The knowledge-graph is hosted in an RDF4J triple-store, which exposes a SPARQL endpoint.