Data for "Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data"

This dataset contains RDF knowledge graph data representing atomistic simulation results and associated metadata. The data are structured using domain-specific ontologies for computational materials science, enabling standardized representation of simulation workflows, structures, methods, and calculated properties.The knowledge graph integrates both newly generated and previously published datasets, with explicit provenance linking simulation inputs, methods, and outputs. This facilitates interoperability, reproducibility, and reuse of atomistic simulation data across different codes and research contexts.The dataset includes serialized RDF triples, conceptual dictionary templates used for data ingestion, and example queries demonstrating data access and analysis. It is intended to support FAIR data practices and enable advanced data-driven materials research.