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

TL;DR

M-CODE is a comprehensive categorization system for materials science that links terminology to reusable concepts, capturing structural complexity and evolution, supported by an open-source implementation for reproducible data management.

Contribution

It introduces a novel ontology-based framework for classifying materials structures by dimensionality and complexity, with an open-source toolset for community use.

Findings

Provides a structured ontology linking materials terminology

Supports classification by structural complexity and evolution

Includes open-source code for reproducible data management

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.