Universal graph-based identifiers of chemical structures for linking large material databases

Universal graph-based identifiers of chemical structures for linking large material databases | 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 Research Article Universal graph-based identifiers of chemical structures for linking large material databases Koki Muraoka, Taku Tanimoto, Tsubasa Munekata, Akira Nakayama This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8792853/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The rapid expansion of computational databases of materials, driven by advancements in computational speeds, storage, and algorithm development, has enabled the unified treatment of materials with various compositions and structures. However, the lack of universal identifiers for chemical structures impedes the efficient utilization of databases. To address this issue, we propose an identifier named Graph ID, which is based on chemically intuitive atomic distances and a novel node labeling scheme. Graph ID exhibits excellent scalability and can accurately differentiate between structurally distinct materials. It can be applied to various chemical structures, including bulk crystals, surface structures, and molecules. The code to generate Graph ID is available as open-source software, which will contribute to accelerating material simulation and data analysis. Materials Theory and Modeling Full Text Additional Declarations The authors declare no competing interests. Supplementary Files GraphIDSI.pdf Cite Share Download PDF Status: Posted Version 1 posted 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-8792853","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":586123895,"identity":"63ec2dcc-cedd-4252-b7eb-ef44566e31c9","order_by":0,"name":"Koki 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