{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T14:52:34Z","timestamp":1786632754057,"version":"build-2736575974"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T00:00:00Z","timestamp":1785715200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T00:00:00Z","timestamp":1785715200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,3]],"date-time":"2026-08-03T00:00:00Z","timestamp":1785715200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100016804","name":"Natural Science Foundation of Shenzhen Municipality","doi-asserted-by":"publisher","award":["QNXMC20250701091409013"],"award-info":[{"award-number":["QNXMC20250701091409013"]}],"id":[{"id":"10.13039\/100016804","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Advanced Materials-National Science and Technology Major Project","award":["2025ZD0618403"],"award-info":[{"award-number":["2025ZD0618403"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China (NSFC)","doi-asserted-by":"crossref","award":["52222101"],"award-info":[{"award-number":["52222101"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Surface energy is a fundamental physical quantity that governs the stability and properties of van der Waals crystals, yet accurate estimation remains challenging due to the limitations of experimental and first-principles approaches. Herein we developed an efficient framework integrating density functional theory with machine learning methods to predict surface energies in vdW crystals. By combining structural characteristics with elemental properties, we trained several models and found that the generative adversarial network achieved the best performance (R2 = 96.97%, MSE = 1.693). Leveraging this model, we predicted surface energies for \u223c800 vdW crystals, ranging from 0.67 to 42.47 meV\/\u00c52. Further feature and bonding analysis revealed surface energy is significantly influenced by interlayer distance, atomic volume, and periodic elemental properties. Our study provides theoretical insights and a cost-effective, high-accuracy pathway for predicting surface energies, facilitating the design of 2D nanosheets and heterostructures.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01811","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:33:56Z","timestamp":1785854036000},"page":"9192-9199","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning-Accelerated\nPrediction of Surface\nEnergy in van der Waals Crystals"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-9082-3413","authenticated-orcid":true,"given":"Shangbin","family":"Wu","sequence":"first","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5383-9008","authenticated-orcid":true,"given":"Naihua","family":"Miao","sequence":"additional","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Shu","sequence":"additional","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7506-7977","authenticated-orcid":true,"given":"Jing","family":"Yu","sequence":"additional","affiliation":[{"name":"University of Hong Kong , , SAR,","place":["Hong Kong, P. R. China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Siyu","family":"Han","sequence":"additional","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0531-8918","authenticated-orcid":true,"given":"Jian","family":"Zhou","sequence":"additional","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4438-5032","authenticated-orcid":true,"given":"Zhimei","family":"Sun","sequence":"additional","affiliation":[{"name":"Beihang University , , ,","place":["Beijing, P. R. China, 100191"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,3]]},"reference":[{"key":"2026081310073720000_cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aac9439","article-title":"2D materials\nand van der Waals heterostructures","volume":"353","author":"Novoselov","year":"2016","journal-title":"Science"},{"key":"2026081310073720000_cit2","doi-asserted-by":"publisher","first-page":"3766","DOI":"10.1021\/cr300263a","article-title":"Graphene-Like Two-Dimensional\nMaterials","volume":"113","author":"Xu","year":"2013","journal-title":"Chem. Rev."},{"key":"2026081310073720000_cit3","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2016.55","article-title":"Valleytronics in 2D\nmaterials","volume":"1","author":"Schaibley","year":"2016","journal-title":"Nat. Rev. Mater."},{"key":"2026081310073720000_cit4","doi-asserted-by":"publisher","first-page":"669","DOI":"10.1038\/s41578-019-0136-x","article-title":"2D materials for\nquantum information science","volume":"4","author":"Liu","year":"2019","journal-title":"Nat. Rev. Mater."},{"key":"2026081310073720000_cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-72666-4","article-title":"Towards\ndeveloping robust solid lubricant\noperable in multifarious environments","volume":"10","author":"Ayyagari","year":"2020","journal-title":"Sci.\nRep."},{"key":"2026081310073720000_cit6","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.surfcoat.2003.10.022","article-title":"Historical developments\nand new trends in tribological\nand solid lubricant coatings","volume":"180\u2013181","author":"Donnet","year":"2004","journal-title":"Surf. Coat. Technol."},{"key":"2026081310073720000_cit7","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1016\/j.triboint.2014.09.011","article-title":"Tribological\nbehaviour and lubrication performance of hexagonal boron nitride (h-BN)\nas a replacement for graphite in aluminium forming","volume":"81","author":"Podgornik","year":"2015","journal-title":"Tribol. Int."},{"key":"2026081310073720000_cit8","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1007\/s10853-012-7038-2","article-title":"Solid lubricants:\na review","volume":"48","author":"Scharf","year":"2013","journal-title":"J.\nMater. Sci."},{"key":"2026081310073720000_cit9","doi-asserted-by":"publisher","first-page":"21949","DOI":"10.1039\/C8CP02508H","article-title":"Towards superlubricity in nanostructured surfaces: the role of van\nder Waals forces","volume":"20","author":"Echeverrigaray","year":"2018","journal-title":"Phys. Chem."},{"key":"2026081310073720000_cit10","doi-asserted-by":"publisher","first-page":"2122","DOI":"10.1021\/acsnano.7b09046","article-title":"Approaches\nfor Achieving Superlubricity\nin Two-Dimensional Materials","volume":"12","author":"Berman","year":"2018","journal-title":"ACS Nano"},{"key":"2026081310073720000_cit11","doi-asserted-by":"publisher","first-page":"13749","DOI":"10.1021\/acs.jpcc.1c03947","article-title":"Photocatalytic Water\nSplitting Reaction Catalyzed by Ion-Exchanged\nSalts of Potassium Poly(heptazine imide) 2D Materials","volume":"125","author":"Sahoo","year":"2021","journal-title":"J. Phys. Chem. C"},{"key":"2026081310073720000_cit12","doi-asserted-by":"publisher","first-page":"10019","DOI":"10.1021\/acs.chemmater.7b03523","article-title":"General Strategy for Two-Dimensional Transition Metal\nDichalcogenides\nby Ion Exchange","volume":"29","author":"Chen","year":"2017","journal-title":"Chem. Mater."},{"key":"2026081310073720000_cit13","doi-asserted-by":"publisher","DOI":"10.1126\/science.1226419","article-title":"Liquid\nExfoliation of Layered Materials","volume":"340","author":"Nicolosi","year":"2013","journal-title":"Science"},{"key":"2026081310073720000_cit14","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1501272","article-title":"Ion transport in complex\nlayered graphene-based membranes with tuneable\ninterlayer spacing","volume":"2","author":"Cheng","year":"2016","journal-title":"Sci. Adv."},{"key":"2026081310073720000_cit15","doi-asserted-by":"publisher","DOI":"10.1038\/nenergy.2017.89","article-title":"Two-dimensional heterostructures\nfor energy storage","volume":"2","author":"Pomerantseva","year":"2017","journal-title":"Nat. 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No.05TH8854C)","volume-title":"ICT 2005. 24th International\nConference on Thermoelectrics","year":"2005"},{"key":"2026081310073720000_cit27","doi-asserted-by":"publisher","first-page":"2776","DOI":"10.1021\/acs.chemmater.6b00567","article-title":"GeAs: Highly\nAnisotropic van der Waals Thermoelectric Material","volume":"28","author":"Lee","year":"2016","journal-title":"Chem. Mater."},{"key":"2026081310073720000_cit28","doi-asserted-by":"publisher","first-page":"1431","DOI":"10.1021\/acs.nanolett.6b04385","article-title":"Ionic Intercalation\nin Two-Dimensional van der Waals\nMaterials: In Situ Characterization and Electrochemical Control of\nthe Anisotropic Thermal Conductivity of Black Phosphorus","volume":"17","author":"Kang","year":"2017","journal-title":"Nano Lett."},{"key":"2026081310073720000_cit29","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1016\/j.mtphys.2017.10.001","article-title":"Promising thermoelectric performance in van der Waals\nlayered SnSe2","volume":"3","author":"Wu","year":"2017","journal-title":"Mater. Today Phys."},{"key":"2026081310073720000_cit30","doi-asserted-by":"publisher","first-page":"3517","DOI":"10.1007\/s10853-011-5260-y","article-title":"Preparation\nof MnO2\/graphene composite as electrode\nmaterial for supercapacitors","volume":"46","author":"Qian","year":"2011","journal-title":"J. Mater. Sci."},{"key":"2026081310073720000_cit31","doi-asserted-by":"publisher","first-page":"4103","DOI":"10.1021\/acs.nanolett.9b01511","article-title":"Ultra-Thin\nConductive Graphitic Carbon\nNitride Assembly through van der Waals Epitaxy toward High-Energy-Density\nFlexible Supercapacitors","volume":"19","author":"Lu","year":"2019","journal-title":"Nano Lett."},{"key":"2026081310073720000_cit32","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/abfb3c","article-title":"Transition metal\ndichalcogenide (TMDs) electrodes for supercapacitors: a comprehensive\nreview","volume":"33","author":"Tanwar","year":"2021","journal-title":"J. Phys.: Condens. Matter"},{"key":"2026081310073720000_cit33","doi-asserted-by":"publisher","first-page":"8473","DOI":"10.1021\/ic8009964","article-title":"Structures, Physical\nProperties, and Chemistry of Layered Oxychalcogenides\nand Oxypnictides","volume":"47","author":"Clarke","year":"2008","journal-title":"Inorg. Chem."},{"key":"2026081310073720000_cit34","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1038\/s41586-018-0205-0","article-title":"Heterointerface effects\nin the electrointercalation of van der Waals\nheterostructures","volume":"558","author":"Bediako","year":"2018","journal-title":"Nature"},{"key":"2026081310073720000_cit35","doi-asserted-by":"publisher","first-page":"6996","DOI":"10.1021\/acs.chemmater.2c01452","article-title":"Wafer-Scale Anion Exchange\nConversion of Nonlayered PtS Films to\nvan der Waals Two-Dimensional PtTe2 Layers with Negative Photoresponsiveness","volume":"34","author":"Han","year":"2022","journal-title":"Chem. Mater."},{"key":"2026081310073720000_cit36","doi-asserted-by":"publisher","first-page":"1530","DOI":"10.1126\/science.1158877","article-title":"Graphene:\nStatus and Prospects","volume":"324","author":"Geim","year":"2009","journal-title":"Science"},{"key":"2026081310073720000_cit37","doi-asserted-by":"publisher","first-page":"378","DOI":"10.1038\/s41928-019-0301-7","article-title":"Van der Waals\nthin-film electronics","volume":"2","author":"Lin","year":"2019","journal-title":"Nat. Electron."},{"key":"2026081310073720000_cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.cviu.2021.103329","article-title":"Pros and cons\nof GAN evaluation measures: New developments","volume":"215","author":"Borji","year":"2022","journal-title":"Comput. Vis. Image Underst."},{"key":"2026081310073720000_cit39","doi-asserted-by":"publisher","first-page":"30655","DOI":"10.1109\/ACCESS.2022.3158977","article-title":"SMOTified-GAN for Class\nImbalanced\nPattern Classification Problems","volume":"10","author":"Sharma","year":"2022","journal-title":"IEEE Access"},{"key":"2026081310073720000_cit40","doi-asserted-by":"publisher","first-page":"6390","DOI":"10.1109\/TNNLS.2021.3136503","article-title":"DeepSMOTE:\nFusing Deep Learning and\nSMOTE for Imbalanced Data","volume":"34","author":"Dablain","year":"2023","journal-title":"IEEE Trans. Neural\nNetw. Learn. Syst."},{"key":"2026081310073720000_cit41","doi-asserted-by":"publisher","first-page":"1915","DOI":"10.1021\/acs.nanolett.6b05229","article-title":"Data Mining for New Two- and One-Dimensional Weakly\nBonded Solids\nand Lattice-Commensurate Heterostructures","volume":"17","author":"Cheon","year":"2017","journal-title":"Nano\nLett."},{"key":"2026081310073720000_cit42","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.118.106101","article-title":"Topology-Scaling\nIdentification of Layered Solids and Stable Exfoliated 2D Materials","volume":"118","author":"Ashton","year":"2017","journal-title":"Phys. Rev. Lett."},{"key":"2026081310073720000_cit43","doi-asserted-by":"publisher","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent gradient\nmodel based on Hirshfeld partition: A new method\nfor visual study of interactions in chemical systems","volume":"43","author":"Lu","year":"2022","journal-title":"J. Comput. Chem."},{"key":"2026081310073720000_cit44","doi-asserted-by":"publisher","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent gradient\nmodel based on Hirshfeld partition: A new method\nfor visual study of interactions in chemical systems","volume":"43","author":"Lu","year":"2022","journal-title":"J. Comput. Chem."},{"key":"2026081310073720000_cit45","doi-asserted-by":"publisher","first-page":"4118","DOI":"10.1039\/C9CS00060G","article-title":"Theory and practice of modeling van\nder Waals interactions in electronic-structure calculations","volume":"48","author":"Sto\u0308hr","year":"2019","journal-title":"Chem. Soc. Rev."},{"key":"2026081310073720000_cit46","first-page":"4765","article-title":"A Unified Approach\nto Interpreting Model Predictions","volume":"30","author":"Lundberg","journal-title":"Adv. Neural\nInf. Process. Syst."}],"container-title":["The Journal of Physical\nChemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.6c01811","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/32\/9192\/66368481\/acs.jpclett.6c01811.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article-pdf\/17\/32\/9192\/66368481\/acs.jpclett.6c01811.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T14:18:01Z","timestamp":1786630681000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpclcd\/article\/17\/32\/9192\/5240300\/Machine-Learning-Accelerated-Prediction-of-Surface"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,3]]},"references-count":46,"journal-issue":{"issue":"32","published-online":{"date-parts":[[2026,8,3]]},"published-print":{"date-parts":[[2026,8,13]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.6c01811","relation":{},"ISSN":["1948-7185"],"issn-type":[{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,3]]}}}