most citedTowards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties

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cs.DB2026

Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data

Abril Azocar Guzman, Sarath Menon, Tilmann Hickel +1

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…