3 papers
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…
cond-mat.mtrl-sci2026
Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties
Abril Azocar Guzman, Hoang-Thien Luu, Sarath Menon +3
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulatio…
cond-mat.mtrl-sci2026
Ontology-aligned structuring and reuse of multimodal materials data and workflows towards automatic reproduction
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon +3
Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. W…