An Ontology for the Materials Design Domain

TL;DR

This paper introduces the Materials Design Ontology (MDO), a formal framework to unify and facilitate access to heterogeneous materials data sources, improving data interoperability in materials science.

Contribution

The paper presents the development of MDO, an ontology tailored for materials design, integrating domain knowledge and database data to enhance data sharing and retrieval.

Findings

MDO effectively models materials data concepts and relations.

Application of MDO improves data retrieval from multiple databases.

MDO demonstrates interoperability across diverse materials data sources.

Abstract

In the materials design domain, much of the data from materials calculations are stored in different heterogeneous databases. Materials databases usually have different data models. Therefore, the users have to face the challenges to find the data from adequate sources and integrate data from multiple sources. Ontologies and ontology-based techniques can address such problems as the formal representation of domain knowledge can make data more available and interoperable among different systems. In this paper, we introduce the Materials Design Ontology (MDO), which defines concepts and relations to cover knowledge in the field of materials design. MDO is designed using domain knowledge in materials science (especially in solid-state physics), and is guided by the data from several databases in the materials design field. We show the application of the MDO to materials data retrieved from well-known materials databases.