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arXiv · 2602.14384

M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution

Vsevolod Biryukov·Kamal Choudhary·Timur Bazhirov
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Abstract

The rapid advancement of artificial intelligence in materials science requires data standards and data management practices that can capture the complexity of real-world structures, including surfaces, interfaces, defects, and dimensionality reduction. We present M-CODE - Materials Categorization via Ontology, Dimensionality and Evolution - a compact categorization system that links materials-science-specific terminology to a set of reusable concepts as building blocks and provenance-aware transformations. M-CODE classifies structures by dimensionality, structural complexity (from pristine to compound pristine, defective, and processed), and variants that capture common structure creation and evolution approaches. A practical implementation of the categorization is provided in an open-source codebase that includes JSON schemas, examples, and Python and TypeScript types/interfaces, designed to support reproducible dataset generation, validation, and community contributions.

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Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov. 2026-02-16. M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution. https://doi.org/10.1016/j.commatsci.2026.114901

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