atomRDF KG is a FAIR, RDF-based knowledge graph for atomistic simulation data in metals. It integrates seven published datasets covering materials such as Al, Cu, Fe, W, and Mg, and includes results from molecular statics, molecular dynamics, and DFT calculations. The graph represents grain boundary energies, work of separation, segregation and defect formation energies, elastic constants, and structural data using established materials science ontologies and provenance standards, and is accessible through a SPARQL endpoint.
sparql endpoint of atomRDF Knowledge Graph v0.0.1
Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld
IAS-9, Forschungszentrum Jülich GmbH ICAMS, Ruhr-Universitaet Bochum