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

2026/02/16 by Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov · 1 voice · 1 citation
Physics and Astronomy · Computer Science · #cond-mat.mtrl-sci #cs.DL #physics.comp-ph

paper · pdf · doi:10.1016/j.commatsci.2026.114901

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.

Citations

• Accelerated data-driven materials science with the Materials Project
• Machine Learning and Data-Driven Methods in Computational Surface and Interface Science
• Interpretable Machine Learning for Materials Design
• Data-centric online ecosystem for digital materials science
• The atomic simulation environment—a Python library for working with atoms
• The FAIR Guiding Principles for scientific data management and stewardship
• AiiDA: automated interactive infrastructure and database for computational science

Cited by

• AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D

Discussions

• 📄 M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution. Applications-focused categorization of target structures with compact M-CODE tags. Read the full article: arxiv.org/pdf/ [bsky, 1 points, 0 comments]

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