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

AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article AI-ready design of realistic 2D materials and interfaces with Mat3ra-2D Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9570002/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 7 You are reading this latest preprint version 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. Physical sciences/Engineering Physical sciences/Materials science Physical sciences/Mathematics and computing Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviewers agreed at journal 13 May, 2026 Reviewers agreed at journal 13 May, 2026 Reviewers invited by journal 05 May, 2026 Editor invited by journal 04 May, 2026 Editor assigned by journal 30 Apr, 2026 Submission checks completed at journal 30 Apr, 2026 First submitted to journal 29 Apr, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-9570002","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":636459134,"identity":"aa2cd3ad-6ae7-4f54-be41-f81dc807874f","order_by":0,"name":"Vsevolod Biryukov","email":"","orcid":"","institution":"Exabyte Inc. 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