Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data
The reuse of atomistic simulation data is often limited by heterogeneous formats, incomplete metadata, and a lack of standardized representations of workflows and provenance. Here we present an ontology-based infrastructure for representing and integrating atomistic simulation data as a knowledge graph. The approach combines domain ontologies with a software framework that enables data capture both from existing datasets and directly from simulation workflows at the point of generation. Heterogeneous data from multiple sources are normalized into a common, ontology-aligned representation, enabling consistent querying and analysis across datasets. We demonstrate these capabilities through ...
| Authors | Abril Azocar Guzman, Sarath Menon, Tilmann Hickel et al. |
|---|---|
| Primary category | cs.DB |
| Published | 31 March 2026 |
| Last updated at source | 31 March 2026 |
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