M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
| Veröffentlicht: |
2026
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| _version_ | 1866908835622420480 |
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| author | Biryukov, Vsevolod Choudhary, Kamal Bazhirov, Timur |
| author_facet | Biryukov, Vsevolod Choudhary, Kamal Bazhirov, Timur |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_14384 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution Biryukov, Vsevolod Choudhary, Kamal Bazhirov, Timur Materials Science Digital Libraries Computational Physics 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. |
| title | M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution |
| topic | Materials Science Digital Libraries Computational Physics |
| url | https://arxiv.org/abs/2602.14384 |