[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-117965-en":3,"doc-seo-117965-105":30,"detail-sidebar-cat-0-en-105":91},{"code":4,"msg":5,"data":6},0,"success",{"doc_id":7,"user_id":8,"nickname":9,"user_avatar":10,"doc_module":4,"category_id":11,"category_name":12,"doc_title":13,"doc_description":14,"doc_content":15,"file_id":16,"file_url":17,"file_type":18,"file_size":19,"view_count":4,"is_deleted":4,"is_public":20,"is_downloadable":20,"audit_status":20,"page_count":21,"language":22,"language_code":23,"site_id":24,"html_lang":23,"table_of_contents":25,"faqs":26,"seo_title":27,"seo_description":14,"update_tm":28,"read_time":29},117965,3848291630094,"Emma Wilson","https://eur-avatar.wpscdn.com/davatar_085a072bc5b1113ac321206ff7593b45",8,"Research & Report","Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning - Journal Article","Rational design of highly efficient materials depends on an atom-level structure–performance understanding, yet real working conditions trigger unpredictable structural reconstructions. This work presents a hybrid evolutionary algorithm combining differential evolution and genetic algorithms within a multi-tribe framework, using an on-the-fly machine learning calculator to rapidly identify low-lying structures. The method is validated by optimizing oxidized Pt/Pd/Cu surfaces under (4×4) periodicity, yielding energetically lower structures consistent with experimental results.","UCLA  \nUCLA Previously Published Works  \nTitle  \nAccessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning  \nPermalink  \n[https://escholarship.org/uc/item/6887z4tz](https://escholarship.org/uc/item/6887z4tz)  \nJournal  \nChemical Science, 14(33)  \nISSN  \n2041-6520  \nAuthors  \nShi, Xiangcheng  \nCheng, Dongfang Zhao, Ran et al.  \nPublication Date  \n2023-08-23  \nDOI  \n10.1039/d3sc02974c  \nCopyright Information  \nThis work is made available under the terms of a Creative Commons Attribution License, available at [https://creativecommons.org/licenses/by/4.0/](https://creativecommons.org/licenses/by/4.0/)  \nPeer reviewed  \n[eScholarship.org](eScholarship.org) Powered by the California Digital Library  \nUniversity of California  \nChemical Science  \nEDGE ARTICLE  \nCite this: Chem. Sci., 2023, 14, 8777  \nAll publication charges for this article have been paid for by the Royal Society of Chemistry  \nReceived 12th June 2023 Accepted 13th July 2023 DOI: 10.1039/d3sc02974c[rsc.li/chemical-science](rsc.li/chemical-science)  \nAccessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning†  \nXiangcheng Shi,abdf Dongfang Cheng,abd Ran Zhao,abd Gong Zhang, abd Shican Wu,abd Shiyu Zhen,abd Zhi-Jian Zhao  *abcd and Jinlong Gong  *abcde  \nThe complex reconstructed structure of materials can be revealed by global optimization. This paper describes a hybrid evolutionary algorithm (HEA) that combines differential evolution and genetic algorithms with a multi-tribe framework. An on-the-fly machine learning calculator is adopted to expedite the identification of low-lying structures. With a superior performance to other well-established methods, we further demonstrate its efficacy by optimizing the complex oxidized surface of Pt/Pd/Cu with different facets under (4 × 4) periodicity. The obtained structures are consistent with experimental results and are energetically lower than the previously presented model.  \nIntroduction  \nThe rational design of highly efficient materials requires an atom-level understanding of their structure–performance relationship.1–5 However, under working conditions, most materials undergo a structural reconstruction accompanied by an unpredictable performance.6–9 For example, some bimetallic catalysts like Au–Ag alloys can exhibit dynamic geometrical and compositional reconstruction during the reaction, which generates active sites to boost performance.6,10–14 In contrast, under high voltage, metal catalysts can be partially oxidized, which results in destabilization and higher dissolution of the active species.15,16 Surface reconstruction sensitively varies with the nature of unreconstructed surfaces and the compositions/ concentrations of adsorbent.17,18 Due to the difficulty to model a reconstructed surface, it is a generally adopted, but improper, practice to oversimplify a complex surface when modeling. For example, to model a partially oxidized surface, some studies place adsorbed oxygen,19 or only a layer of metal oxides,20 upon  \naSchool of Chemical Engineering and Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University, Tianjin 300072, China.  \n[E-mail: zjzhao@tju.edu.cn](E-mail: zjzhao@tju.edu.cn);[jlgong@tju.edu.cn](jlgong@tju.edu.cn)  \nbCollaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, China  \ncHaihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China dNational Industry-Education Platform of Energy Storage, Tianjin University, 135 Yaguan Road, Tianjin 300350, China  \neJoint School of National University of Singapore and Tianjin University, International Campus of Tianjin University, Binhai New City, Fuzhou 350207, Fujian, China fDepartment of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore, 117543, Republic of Singapore  \n† Electronic supplementary informat","cbCaii3G97bGbyhx","https://ap.wps.com/l/cbCaii3G97bGbyhx","pdf",1539793,1,9,"English","en",105,"# Introduction\n## Global optimization and reconstructed surfaces\n## Challenges in exploring complex PES and reducing computational cost","[{\"question\":\"What is the main purpose of the hybrid global optimization approach in the paper?\",\"answer\":\"To access complex reconstructed material structures by improving global optimization efficiency and accelerating the identification of low-lying structures.\"},{\"question\":\"Which algorithmic components are combined in the proposed method?\",\"answer\":\"The method combines differential evolution and genetic algorithms under a multi-tribe framework.\"},{\"question\":\"How is the method validated, and what system is optimized?\",\"answer\":\"It is benchmarked by optimizing the complex oxidized surface of Pt/Pd/Cu with different facets under (4×4) periodicity, producing structures consistent with experiments and energetically lower than earlier models.\"}]","Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning - Journal Article | PDF",1785680559,23,{"code":4,"msg":31,"data":32},"ok",{"site_id":24,"language":23,"slug":33,"title":13,"keywords":34,"description":14,"schema_data":35,"social_meta":86,"head_meta":88,"extra_data":90,"updated_unix":28},"accessing-complex-reconstructed-material-structures-with-hybrid-global-optimization-accelerated-via-on-the-fly-machine-learning-journal-article","",{"@graph":36,"@context":85},[37,54,68],{"@type":38,"itemListElement":39},"BreadcrumbList",[40,44,48,51],{"item":41,"name":42,"@type":43,"position":20},"https://docshare.wps.com","Home","ListItem",{"item":45,"name":46,"@type":43,"position":47},"https://docshare.wps.com/document/","Document",2,{"item":49,"name":12,"@type":43,"position":50},"https://docshare.wps.com/document/research-report/",3,{"item":52,"name":13,"@type":43,"position":53},"https://docshare.wps.com/document/accessing-complex-reconstructed-material-structures-with-hybrid-global-optimization-accelerated-via-on-the-fly-machine-learning-journal-article/117965/",4,{"url":52,"name":13,"@type":55,"author":56,"headline":13,"publisher":58,"fileFormat":61,"inLanguage":23,"description":14,"dateModified":62,"datePublished":62,"encodingFormat":61,"isAccessibleForFree":63,"interactionStatistic":64},"DigitalDocument",{"name":9,"@type":57},"Person",{"url":41,"name":59,"@type":60},"DocShare","Organization","application/pdf","2026-08-02",true,{"@type":65,"interactionType":66,"userInteractionCount":4},"InteractionCounter",{"@type":67},"ViewAction",{"@type":69,"mainEntity":70},"FAQPage",[71,77,81],{"name":72,"@type":73,"acceptedAnswer":74},"What is the main purpose of the hybrid global optimization approach in the paper?","Question",{"text":75,"@type":76},"To access complex reconstructed material structures by improving global optimization efficiency and accelerating the identification of low-lying structures.","Answer",{"name":78,"@type":73,"acceptedAnswer":79},"Which algorithmic components are combined in the proposed method?",{"text":80,"@type":76},"The method combines differential evolution and genetic algorithms under a multi-tribe framework.",{"name":82,"@type":73,"acceptedAnswer":83},"How is the method validated, and what system is optimized?",{"text":84,"@type":76},"It is benchmarked by optimizing the complex oxidized surface of Pt/Pd/Cu with different facets under (4×4) periodicity, producing structures consistent with experiments and energetically lower than earlier models.","https://schema.org",{"og:url":52,"og:type":87,"og:title":13,"og:site_name":59,"og:description":14},"article",{"robots":89,"canonical":52},"index,follow",{"doc_id":7,"site_id":24},{"code":4,"msg":5,"data":92},[93,97,101,105,110,115,120,123,127,130,134],{"id":20,"doc_module":4,"doc_module_name":46,"category_name":94,"show_sort_weight":95,"slug":96},"Story & Novel",90,"story-novel",{"id":47,"doc_module":4,"doc_module_name":46,"category_name":98,"show_sort_weight":99,"slug":100},"Literature",80,"literature",{"id":53,"doc_module":4,"doc_module_name":46,"category_name":102,"show_sort_weight":103,"slug":104},"Exam",70,"exam",{"id":106,"doc_module":4,"doc_module_name":46,"category_name":107,"show_sort_weight":108,"slug":109},5,"Comic",60,"comic",{"id":111,"doc_module":4,"doc_module_name":46,"category_name":112,"show_sort_weight":113,"slug":114},6,"Technology",50,"technology",{"id":116,"doc_module":4,"doc_module_name":46,"category_name":117,"show_sort_weight":118,"slug":119},7,"Healthcare",40,"healthcare",{"id":11,"doc_module":4,"doc_module_name":46,"category_name":12,"show_sort_weight":121,"slug":122},30,"research-report",{"id":21,"doc_module":4,"doc_module_name":46,"category_name":124,"show_sort_weight":125,"slug":126},"Religion & Spirituality",20,"religion-spirituality",{"id":125,"doc_module":4,"doc_module_name":46,"category_name":128,"show_sort_weight":125,"slug":129},"World Cup","world-cup",{"id":131,"doc_module":4,"doc_module_name":46,"category_name":132,"show_sort_weight":131,"slug":133},10,"Lifestyle","lifestyle",{"id":135,"doc_module":4,"doc_module_name":46,"category_name":136,"show_sort_weight":106,"slug":137},19,"General","general"]