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

TL;DR

Mat3ra-2D is an open-source framework that facilitates the rapid, standardized, and reproducible design of realistic 2D materials and interfaces, supporting AI/ML applications in materials science.

Contribution

It introduces a modular, workflow-based approach for generating realistic 2D materials and interfaces, including disorder and defects, with tools for data organization and web integration.

Findings

Supports construction of orientation-specific slabs and strain-matching interfaces.

Enables creation of AI/ML-ready datasets with realistic surface and interface features.

Provides reusable notebooks and web-based tools for broad accessibility.

Abstract

Artificial intelligence (AI) and machine learning (ML) models in materials science are predominantly trained on ideal bulk crystals, limiting their transferability to real-world applications where surfaces, interfaces, and defects dominate. We present Mat3ra-2D, an open-source framework for the rapid design of realistic two-dimensional materials and related structures, including slabs and heterogeneous interfaces, with support for disorder and defect-driven complexity. The approach combines: (1) well-defined standards for storing and exchanging materials data with a modular implementation of core concepts and (2) transformation workflows expressed as configuration-builder pipelines that preserve provenance and metadata. We implement typical structure generation tasks, such as constructing orientation-specific slabs or strain-matching interfaces, in reusable Jupyter notebooks that serve as both interactive documentation and templates for reproducible runs. To lower the barrier to adoption, we design the examples to run in any web browser and demonstrate how to incorporate these developments into a web application. Mat3ra-2D enables systematic creation and organization of realistic 2D- and interface-aware datasets for AI/ML-ready applications.