AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D
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 p...
| Authors | Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 29 March 2026 |
| Last updated at source | 29 March 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.