luMOD: A lightweight universal  Mid-range atomic Orientational Descriptor

luMOD: A lightweight universal Mid-range atomic Orientational Descriptor | 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 luMOD: A lightweight universal Mid-range atomic Orientational Descriptor Yanhao Deng, Tianle Jiang, Zeyu Deng, Yanming Wang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6612561/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 Extracting structural information in atomistic simulations is crucial for linking the behaviors of individual atoms with collective properties of materials. Various modern descriptors have been developed to encode beyond-local environments and address multi-species complexities, promoting developments of machine learning algorithms for understanding structure-property relationship and accelerating materials exploration. However, these constructions often come at the cost of high dimensionality and compromised flexibility. In this work, we aim to develop an efficient descriptor that is capable of handling heterogeneities for arbitrary material systems in atomistic simulations. A lightweight universal Mid-range atomic Orientational Descriptor, luMOD, concatenating twenty-four engineered features, was designed based on direct and convoluted bond orientational order parameters as well as distributions of neighbor species. The versatility of luMOD was demonstrated across various single- and multi-species systems, including successful descriptions of interfaces composed of complex crystal structures such as perovskites and olivines. While the accuracy and applicability of our proposed descriptor are well maintained, its fixed short length generally helps reduce the training time for machine learning models, which would be seen as more significant when a high number of species are involved in the system. We believe this development holds promise for facilitating effective materials structure representation and computational data-driven materials design. Physical sciences/Materials science Physical sciences/Materials science/Theory and computation Physical sciences/Materials science/Theory and computation/Atomistic models Full Text Additional Declarations No competing interests reported. Supplementary Files luMODSI.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. 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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-6612561","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":455763632,"identity":"a46b9e8f-1b55-4ebc-9afa-8322f8ebdf68","order_by":0,"name":"Yanhao Deng","email":"","orcid":"","institution":"Shanghai Jiao Tong University","correspondingAuthor":false,"prefix":"","firstName":"Yanhao","middleName":"","lastName":"Deng","suffix":""},{"id":455763633,"identity":"bc987f64-018a-4126-958f-ede71328e2a7","order_by":1,"name":"Tianle Jiang","email":"","orcid":"","institution":"Shanghai Jiao Tong University","correspondingAuthor":false,"prefix":"","firstName":"Tianle","middleName":"","lastName":"Jiang","suffix":""},{"id":455763634,"identity":"3e579900-9bf2-4ca6-a708-d3545193c0b6","order_by":2,"name":"Zeyu Deng","email":"","orcid":"","institution":"National University of Singapore","correspondingAuthor":false,"prefix":"","firstName":"Zeyu","middleName":"","lastName":"Deng","suffix":""},{"id":455763635,"identity":"8afdb8b3-398f-4f0a-8351-b794d6341bba","order_by":3,"name":"Yanming Wang","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA+0lEQVRIiWNgGAWjYLCCBBjjAwMbmJYgWgvjDAY2CeK0wAAzD1Q1Xi0Gx88e3fBwRy2Icfi1zR++OoMDzAdv8zDY5eHUciYv7UbimeNghnVuG5uEwQG2ZGsehuRinFoO5JjdSGw7xmAGZBjnNoC08JhJ8zAcSGzApeX8G6gWIMPY4g9IC/83/FpugG2pYTC7kWP8mIENbAsbXi2SN8C2HOCxBzIYe9vYJGceZjO2nGOQjFML3/kcs5s/2+rkJPtzjD/8+HOMn+9488MbbyrscGpROACmDgNjBByNx4CxA3YwDvVAIA8xqw5EMH9gYKjBrXQUjIJRMApGLAAAxFRacQlJ2NwAAAAASUVORK5CYII=","orcid":"","institution":"Shanghai Jiao Tong University","correspondingAuthor":true,"prefix":"","firstName":"Yanming","middleName":"","lastName":"Wang","suffix":""}],"badges":[],"createdAt":"2025-05-07 13:53:20","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6612561/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6612561/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":83119879,"identity":"922527ce-975f-4c16-81c0-7d74efe44203","added_by":"auto","created_at":"2025-05-20 08:47:17","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":11680645,"visible":true,"origin":"","legend":"","description":"","filename":"luMOD.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6612561/v1_covered_b4ac472a-d49d-4083-b3cb-9320302e5d46.pdf"},{"id":82773469,"identity":"f6b11ace-0000-4cce-a4f0-da3dba6a4179","added_by":"auto","created_at":"2025-05-15 06:50:12","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"supplement","size":5538684,"visible":true,"origin":"","legend":"","description":"","filename":"luMODSI.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6612561/v1/a36f391fd83979ca46cb058a.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"luMOD: A lightweight universal Mid-range atomic Orientational Descriptor","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-6612561/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6612561/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Extracting structural information in atomistic simulations is crucial for linking the behaviors of individual atoms with collective properties of materials. 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