{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T11:02:09Z","timestamp":1789642929342,"version":"4.0.0"},"reference-count":133,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T00:00:00Z","timestamp":1788480000000},"content-version":"vor","delay-in-days":246,"URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100011089","name":"Infrastruktura PL-Grid","doi-asserted-by":"publisher","award":["PLG\/2025\/018422"],"award-info":[{"award-number":["PLG\/2025\/018422"]}],"id":[{"id":"10.13039\/501100011089","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004488","name":"Hrvatska Zaklada za Znanost","doi-asserted-by":"publisher","award":["NPOO.C3.2.R2-I1.06.0049"],"award-info":[{"award-number":["NPOO.C3.2.R2-I1.06.0049"]}],"id":[{"id":"10.13039\/501100004488","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T026642\/1"],"award-info":[{"award-number":["EP\/T026642\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2018\/31\/D\/ST5\/03619"],"award-info":[{"award-number":["2018\/31\/D\/ST5\/03619"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2023\/51\/B\/ST5\/01555"],"award-info":[{"award-number":["2023\/51\/B\/ST5\/01555"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/P020259\/1"],"award-info":[{"award-number":["EP\/P020259\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/P022561\/1"],"award-info":[{"award-number":["EP\/P022561\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/T026375\/1"],"award-info":[{"award-number":["EP\/T026375\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/T026642\/1"],"award-info":[{"award-number":["EP\/T026642\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["EP\/X035891\/1"],"award-info":[{"award-number":["EP\/X035891\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Chem. Sci."],"abstract":"<jats:p>\n                    Crystal structure prediction using machine-learned interatomic potentials enables the high-throughput exploration of the crystal energy landscape of zinc imidazolate (ZnIm\n                    <jats:sub>2<\/jats:sub>\n                    ).\n                  <\/jats:p>","DOI":"10.1039\/d6sc04307k","type":"journal-article","created":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T08:43:24Z","timestamp":1788511404000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7499-507X","authenticated-orcid":false,"given":"Yizhi","family":"Xu","sequence":"first","affiliation":[{"name":"Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland"},{"name":"Division of Physical Chemistry, Ru\u0111er Bo\u0161kovi\u0107 Institute, Zagreb 10000, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0043-0222","authenticated-orcid":false,"given":"Jordan","family":"Dorrell","sequence":"additional","affiliation":[{"name":"School of Metallurgy and Materials, University of Birmingham, Elms Road, Edgbaston, Birmingham B15 2TT, UK"},{"name":"School of Chemistry and Chemical Engineering, University of Southampton, Southampton, SO17 1BJ, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6497-5937","authenticated-orcid":false,"given":"Katarina","family":"Lisac","sequence":"additional","affiliation":[{"name":"Division of Physical Chemistry, Ru\u0111er Bo\u0161kovi\u0107 Institute, Zagreb 10000, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0309-5610","authenticated-orcid":false,"given":"Ivana","family":"Brekalo","sequence":"additional","affiliation":[{"name":"Division of Physical Chemistry, Ru\u0111er Bo\u0161kovi\u0107 Institute, Zagreb 10000, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3365-599X","authenticated-orcid":false,"given":"James P.","family":"Darby","sequence":"additional","affiliation":[{"name":"Symmetric Group, 71-75 Shelton Street, Covent Garden, London, WC2H 9JQ, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7453-5698","authenticated-orcid":false,"given":"Andrew J.","family":"Morris","sequence":"additional","affiliation":[{"name":"School of Metallurgy and Materials, University of Birmingham, Elms Road, Edgbaston, Birmingham B15 2TT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1150-3108","authenticated-orcid":false,"given":"Mihails","family":"Arhangelskis","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6SC04307K\/cit1\/1","doi-asserted-by":"crossref","first-page":"1391","DOI":"10.1021\/ja9933386","volume":"122","author":"Eddaoudi","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit2\/1","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.memsci.2010.12.001","volume":"369","author":"Bux","year":"2011","journal-title":"J. Membr. Sci."},{"key":"D6SC04307K\/cit3\/1","doi-asserted-by":"crossref","first-page":"1340","DOI":"10.1038\/s41467-019-08972-x","volume":"10","author":"Wang","year":"2019","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit4\/1","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1016\/j.jcat.2010.09.010","volume":"276","author":"Luz","year":"2010","journal-title":"J. Catal."},{"key":"D6SC04307K\/cit5\/1","doi-asserted-by":"crossref","first-page":"7488","DOI":"10.1021\/jacs.5b03904","volume":"137","author":"Howarth","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit6\/1","doi-asserted-by":"crossref","first-page":"9001","DOI":"10.1002\/anie.201503741","volume":"54","author":"Liu","year":"2015","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6SC04307K\/cit7\/1","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1039\/C5SC02794B","volume":"7","author":"Yot","year":"2016","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit8\/1","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1021\/ja310596a","volume":"135","author":"Son","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit9\/1","doi-asserted-by":"crossref","first-page":"eaav9044","DOI":"10.1126\/sciadv.aav9044","volume":"5","author":"Titi","year":"2019","journal-title":"Sci. Adv."},{"key":"D6SC04307K\/cit10\/1","doi-asserted-by":"crossref","first-page":"5100","DOI":"10.1021\/acs.inorgchem.1c00109","volume":"60","author":"Xu","year":"2021","journal-title":"Inorg. Chem."},{"key":"D6SC04307K\/cit11\/1","doi-asserted-by":"crossref","first-page":"4923","DOI":"10.1039\/C8SC05088K","volume":"10","author":"Huski\u0107","year":"2019","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit12\/1","doi-asserted-by":"crossref","first-page":"2920","DOI":"10.1038\/s41467-024-47293-6","volume":"15","author":"Tian","year":"2024","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit13\/1","doi-asserted-by":"crossref","first-page":"4068","DOI":"10.1038\/s41467-020-17755-8","volume":"11","author":"Moosavi","year":"2020","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit14\/1","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1021\/ar900116g","volume":"43","author":"Phan","year":"2010","journal-title":"Acc. Chem. Res."},{"key":"D6SC04307K\/cit15\/1","doi-asserted-by":"crossref","first-page":"10104","DOI":"10.1021\/jacs.8b05471","volume":"140","author":"Brekalo","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit16\/1","doi-asserted-by":"crossref","first-page":"492","DOI":"10.1039\/C1CE06002C","volume":"14","author":"Cravillon","year":"2012","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit17\/1","doi-asserted-by":"crossref","first-page":"9330","DOI":"10.1021\/jacs.9b03234","volume":"141","author":"Widmer","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit18\/1","doi-asserted-by":"crossref","first-page":"27413","DOI":"10.1021\/jacs.5c04043","volume":"147","author":"Brekalo","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit19\/1","doi-asserted-by":"crossref","first-page":"9988","DOI":"10.1039\/C9SC02832C","volume":"10","author":"Cui","year":"2019","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit20\/1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1038\/s41586-024-07353-9","volume":"630","author":"O'Shaughnessy","year":"2024","journal-title":"Nature"},{"key":"D6SC04307K\/cit21\/1","doi-asserted-by":"crossref","first-page":"47381","DOI":"10.1021\/jacs.5c15665","volume":"147","author":"Kim","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit22\/1","doi-asserted-by":"crossref","first-page":"11962","DOI":"10.1038\/ncomms11962","volume":"7","author":"Hinuma","year":"2016","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit23\/1","doi-asserted-by":"crossref","first-page":"16078","DOI":"10.1021\/ja905009e","volume":"131","author":"Marleny Rodriguez-Albelo","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit24\/1","doi-asserted-by":"crossref","first-page":"2272","DOI":"10.1039\/b912997a","volume":"11","author":"Lewis","year":"2009","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit25\/1","doi-asserted-by":"crossref","first-page":"9607","DOI":"10.1021\/jp507643v","volume":"118","author":"Addicoat","year":"2014","journal-title":"J. Phys. Chem. A"},{"key":"D6SC04307K\/cit26\/1","doi-asserted-by":"crossref","first-page":"2300036","DOI":"10.1002\/smll.202300036","volume":"19","author":"Lee","year":"2023","journal-title":"Small"},{"key":"D6SC04307K\/cit27\/1","doi-asserted-by":"crossref","first-page":"1460","DOI":"10.1021\/jacsau.5c00077","volume":"5","author":"Lee","year":"2025","journal-title":"JACS Au"},{"key":"D6SC04307K\/cit28\/1","doi-asserted-by":"crossref","first-page":"5835","DOI":"10.1021\/acs.chemmater.0c01737","volume":"32","author":"Darby","year":"2020","journal-title":"Chem. Mater."},{"key":"D6SC04307K\/cit29\/1","first-page":"053201","volume":"23","author":"Pickard","year":"2011","journal-title":"J. Phys.:Condens. Matter"},{"key":"D6SC04307K\/cit30\/1","doi-asserted-by":"crossref","first-page":"3515","DOI":"10.1021\/jacs.2c12095","volume":"145","author":"Xu","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit31\/1","doi-asserted-by":"crossref","first-page":"7952","DOI":"10.1021\/jacs.7b03144","volume":"139","author":"Akimbekov","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit32\/1","doi-asserted-by":"crossref","first-page":"3777","DOI":"10.1021\/acs.chemmater.9b00994","volume":"31","author":"Arhangelskis","year":"2019","journal-title":"Chem. Mater."},{"key":"D6SC04307K\/cit33\/1","doi-asserted-by":"crossref","first-page":"21720","DOI":"10.1021\/jacs.0c09284","volume":"142","author":"Novendra","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit34\/1","doi-asserted-by":"crossref","first-page":"19520","DOI":"10.1021\/acs.jpcc.3c04135","volume":"127","author":"Leonel","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"D6SC04307K\/cit35\/1","doi-asserted-by":"crossref","first-page":"1131","DOI":"10.1039\/C4CC07105K","volume":"51","author":"Shi","year":"2015","journal-title":"Chem. Commun."},{"key":"D6SC04307K\/cit36\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1103\/PhysRevB.99.064114","volume":"99","author":"Podryabinkin","year":"2019","journal-title":"Phys. Rev. B"},{"key":"D6SC04307K\/cit37\/1","doi-asserted-by":"crossref","first-page":"750","DOI":"10.1038\/s41563-020-0777-6","volume":"20","author":"Friederich","year":"2021","journal-title":"Nat. Mater."},{"key":"D6SC04307K\/cit38\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41467-022-30687-9","volume":"13","author":"Takamoto","year":"2022","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit39\/1","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1038\/s41586-023-06735-9","volume":"624","author":"Merchant","year":"2023","journal-title":"Nature"},{"key":"D6SC04307K\/cit40\/1","first-page":"30","volume":"69","author":"Alverson","year":"2024","journal-title":"Digital Discovery"},{"key":"D6SC04307K\/cit41\/1","doi-asserted-by":"crossref","first-page":"105002","DOI":"10.1103\/PhysRevMaterials.8.105002","volume":"8","author":"Darby","year":"2024","journal-title":"Phys. Rev. Mater."},{"key":"D6SC04307K\/cit42\/1","doi-asserted-by":"crossref","first-page":"014102","DOI":"10.1103\/PhysRevB.106.014102","volume":"106","author":"Pickard","year":"2022","journal-title":"Phys. Rev. B"},{"key":"D6SC04307K\/cit43\/1","doi-asserted-by":"crossref","first-page":"144801","DOI":"10.1063\/5.0158710","volume":"159","author":"Salzbrenner","year":"2023","journal-title":"J. Chem. Phys."},{"key":"D6SC04307K\/cit44\/1","doi-asserted-by":"crossref","first-page":"1401","DOI":"10.1107\/S1600576724007489","volume":"57","author":"Otero-de-la-Roza","year":"2024","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit45\/1","doi-asserted-by":"crossref","first-page":"2011","DOI":"10.1021\/acs.chemmater.5b04208","volume":"28","author":"Mayo","year":"2016","journal-title":"Chem. Mater."},{"key":"D6SC04307K\/cit46\/1","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1021\/acsaem.1c03094","volume":"5","author":"Zhu","year":"2022","journal-title":"ACS Appl. Energy Mater."},{"key":"D6SC04307K\/cit47\/1","doi-asserted-by":"crossref","first-page":"5303","DOI":"10.1021\/acs.inorgchem.9b03078","volume":"59","author":"Salke","year":"2020","journal-title":"Inorg. Chem."},{"key":"D6SC04307K\/cit48\/1","doi-asserted-by":"crossref","first-page":"6889","DOI":"10.1039\/C4CP05644B","volume":"17","author":"Nelson","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6SC04307K\/cit49\/1","doi-asserted-by":"crossref","first-page":"174103","DOI":"10.1103\/PhysRevB.89.174103","volume":"89","author":"Ninet","year":"2014","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6SC04307K\/cit50\/1","doi-asserted-by":"crossref","first-page":"174102","DOI":"10.1103\/PhysRevB.109.174102","volume":"109","author":"Hou","year":"2024","journal-title":"Phys. Rev. B"},{"key":"D6SC04307K\/cit51\/1","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1038\/s41467-023-36802-8","volume":"14","author":"Pan","year":"2023","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit52\/1","doi-asserted-by":"crossref","first-page":"27392","DOI":"10.1021\/jacs.4c06549","volume":"146","author":"Karimitari","year":"2024","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit53\/1","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1038\/nature10125","volume":"474","author":"Jones","year":"2011","journal-title":"Nature"},{"key":"D6SC04307K\/cit54\/1","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1016\/j.ijpharm.2011.03.058","volume":"418","author":"Kazantsev","year":"2011","journal-title":"Int. J. Pharm."},{"key":"D6SC04307K\/cit55\/1","first-page":"98142","volume-title":"International Conference on Learning Representations","author":"Kim","year":"2025","unstructured":"N.Kim ,  S.Kim ,  M.Kim ,  J.Park  and  S.Ahn , in  International Conference on Learning Representations , ed.  Y. Yue ,  A. Garg ,  N. Peng ,  F. Sha  and  R. Yu ,  2025 ,  pp. 98142\u201398162"},{"key":"D6SC04307K\/cit56\/1","doi-asserted-by":"crossref","first-page":"1782","DOI":"10.1021\/ar800124u","volume":"41","author":"O'Keeffe","year":"2008","journal-title":"Acc. Chem. Res."},{"key":"D6SC04307K\/cit57\/1","doi-asserted-by":"crossref","first-page":"3576","DOI":"10.1021\/cg500498k","volume":"14","author":"Blatov","year":"2014","journal-title":"Cryst. Growth Des."},{"key":"D6SC04307K\/cit58\/1","doi-asserted-by":"crossref","first-page":"10186","DOI":"10.1073\/pnas.0602439103","volume":"103","author":"Park","year":"2006","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D6SC04307K\/cit59\/1","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1039\/B917348J","volume":"39","author":"Martins","year":"2010","journal-title":"Dalton Trans."},{"key":"D6SC04307K\/cit60\/1","doi-asserted-by":"crossref","first-page":"4022","DOI":"10.1021\/ja808531m","volume":"131","author":"Spencer","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit61\/1","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1126\/science.1152516","volume":"319","author":"Banerjee","year":"2008","journal-title":"Science"},{"key":"D6SC04307K\/cit62\/1","doi-asserted-by":"crossref","first-page":"4146","DOI":"10.1002\/chem.200700181","volume":"13","author":"Tian","year":"2007","journal-title":"Chem.\u2013Eur. J."},{"key":"D6SC04307K\/cit63\/1","doi-asserted-by":"crossref","first-page":"2011","DOI":"10.1039\/D1QI01538A","volume":"9","author":"Guo","year":"2022","journal-title":"Inorg. Chem. Front."},{"key":"D6SC04307K\/cit64\/1","doi-asserted-by":"crossref","first-page":"16232","DOI":"10.1021\/jacs.6b11197","volume":"138","author":"Shi","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit65\/1","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/j.commatsci.2015.11.047","volume":"114","author":"Artrith","year":"2016","journal-title":"Comput. Mater. Sci."},{"key":"D6SC04307K\/cit66\/1","doi-asserted-by":"crossref","first-page":"448","DOI":"10.1021\/acs.jctc.8b00908","volume":"15","author":"Sch\u00fctt","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC04307K\/cit67\/1","doi-asserted-by":"crossref","first-page":"184110","DOI":"10.1063\/5.0297006","volume":"163","author":"Batatia","year":"2025","journal-title":"J. Chem. Phys."},{"key":"D6SC04307K\/cit68\/1","doi-asserted-by":"crossref","first-page":"1031","DOI":"10.1038\/s42256-023-00716-3","volume":"5","author":"Deng","year":"2023","journal-title":"Nat. Mach. Intell."},{"key":"D6SC04307K\/cit69\/1","doi-asserted-by":"crossref","first-page":"2453","DOI":"10.1038\/s41467-022-29939-5","volume":"13","author":"Batzner","year":"2022","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit70\/1","doi-asserted-by":"crossref","first-page":"011002","DOI":"10.1063\/1.4812323","volume":"1","author":"Jain","year":"2013","journal-title":"APL Mater."},{"key":"D6SC04307K\/cit71\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2505.08762","volume-title":"arXiv","author":"Levine","year":"2025","unstructured":"D. S.Levine ,  M.Shuaibi ,  E. W. C.Spotte-Smith ,  M. G.Taylor ,  M. R.Hasyim ,  K.Michel ,  I.Batatia ,  G.Cs\u00e1nyi ,  M.Dzamba ,  P.Eastman ,  N. C.Frey ,  X.Fu ,  V.Gharakhanyan ,  A. S.Krishnapriyan ,  J. A.Rackers ,  S.Raja ,  A.Rizvi ,  A. S.Rosen ,  Z.Ulissi ,  S.Vargas ,  C. L.Zitnick ,  S. M.Blau  and  B. M.Wood ,  arXiv ,  2025 , preprint, arXiv:2505.08762,  10.48550\/arXiv.2505.08762"},{"key":"D6SC04307K\/cit72\/1","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1038\/s41597-022-01882-6","volume":"10","author":"Eastman","year":"2023","journal-title":"Sci. Data"},{"key":"D6SC04307K\/cit73\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2102.03150","volume-title":"arXiv","author":"Sch\u00fctt","year":"2021","unstructured":"K. T.Sch\u00fctt ,  O. T.Unke  and  M.Gastegger ,  arXiv ,  2021 , preprint, arXiv:2102.03150,  10.48550\/arXiv.2102.03150"},{"key":"D6SC04307K\/cit74\/1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1038\/s41524-024-01451-y","volume":"10","author":"Ito","year":"2024","journal-title":"npj Comput. Mater."},{"key":"D6SC04307K\/cit75\/1","doi-asserted-by":"crossref","first-page":"6734","DOI":"10.1039\/D5SC09468B","volume":"17","author":"Triestram","year":"2026","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit76\/1","doi-asserted-by":"crossref","first-page":"598","DOI":"10.1021\/ja311237m","volume":"135","author":"Hughes","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit77\/1","doi-asserted-by":"crossref","first-page":"10152","DOI":"10.1039\/C2JM15629F","volume":"22","author":"Baburin","year":"2012","journal-title":"J. Mater. Chem."},{"key":"D6SC04307K\/cit78\/1","doi-asserted-by":"crossref","first-page":"2477","DOI":"10.1039\/C6CE00312E","volume":"18","author":"Springer","year":"2016","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit79\/1","doi-asserted-by":"crossref","first-page":"4036","DOI":"10.1039\/C2CE26045J","volume":"15","author":"Schr\u00f6der","year":"2013","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit80\/1","doi-asserted-by":"crossref","first-page":"9603","DOI":"10.1039\/c3ce41103f","volume":"15","author":"Galvelis","year":"2013","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit81\/1","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1080\/08927022.2013.845298","volume":"40","author":"Mellot-Draznieks","year":"2014","journal-title":"Mol. Simul."},{"key":"D6SC04307K\/cit82\/1","doi-asserted-by":"crossref","first-page":"3367","DOI":"10.1039\/C7SC05020H","volume":"9","author":"Arhangelskis","year":"2018","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit83\/1","doi-asserted-by":"crossref","first-page":"734","DOI":"10.1021\/acscentsci.7b00145","volume":"3","author":"Slater","year":"2017","journal-title":"ACS Cent. Sci."},{"key":"D6SC04307K\/cit84\/1","doi-asserted-by":"crossref","first-page":"817","DOI":"10.1038\/s41467-021-21091-w","volume":"12","author":"Zhao","year":"2021","journal-title":"Nat. Commun."},{"key":"D6SC04307K\/cit85\/1","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1107\/S0021889802022112","volume":"36","author":"Spek","year":"2003","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit86\/1","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1038\/nature21419","volume":"543","author":"Pulido","year":"2017","journal-title":"Nature"},{"key":"D6SC04307K\/cit87\/1","doi-asserted-by":"crossref","first-page":"1704944","DOI":"10.1002\/adma.201704944","volume":"30","author":"Day","year":"2018","journal-title":"Adv. Mater."},{"key":"D6SC04307K\/cit88\/1","doi-asserted-by":"crossref","first-page":"2235","DOI":"10.1039\/C4SC00095A","volume":"5","author":"Pyzer-Knapp","year":"2014","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit89\/1","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1039\/C8FD00031J","volume":"211","author":"McMahon","year":"2018","journal-title":"Faraday Discuss."},{"key":"D6SC04307K\/cit90\/1","doi-asserted-by":"crossref","first-page":"6448","DOI":"10.1021\/jacs.7b02272","volume":"139","author":"Yang","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit91\/1","doi-asserted-by":"crossref","first-page":"9139","DOI":"10.1021\/acs.inorgchem.7b01191","volume":"56","author":"Abdelhamid","year":"2017","journal-title":"Inorg. Chem."},{"key":"D6SC04307K\/cit92\/1","doi-asserted-by":"crossref","first-page":"3576","DOI":"10.1021\/cg500498k","volume":"14","author":"Blatov","year":"2014","journal-title":"Cryst. Growth Des."},{"key":"D6SC04307K\/cit93\/1","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1107\/S0108768102003324","volume":"B58","author":"Bruno","year":"2002","journal-title":"Acta Crystallogr."},{"key":"D6SC04307K\/cit94\/1","first-page":"171","volume":"B72","author":"Groom","year":"2016","journal-title":"Acta Crystallogr."},{"key":"D6SC04307K\/cit95\/1","doi-asserted-by":"crossref","first-page":"6147","DOI":"10.1021\/ic034619o","volume":"42","author":"Masciocchi","year":"2003","journal-title":"Inorg. Chem."},{"key":"D6SC04307K\/cit96\/1","doi-asserted-by":"crossref","first-page":"1811","DOI":"10.1002\/chem.201905280","volume":"26","author":"Speight","year":"2020","journal-title":"Chem.\u2013Eur. J."},{"issue":"10","key":"D6SC04307K\/cit97\/1","doi-asserted-by":"publisher","first-page":"2809","DOI":"10.1039\/b926717d","volume":"12","author":"Baburin","year":"2010","journal-title":"CrystEngComm"},{"key":"D6SC04307K\/cit98\/1","doi-asserted-by":"crossref","first-page":"18790","DOI":"10.1021\/ja308786r","volume":"134","author":"Karagiaridi","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit99\/1","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1515\/zkri-2014-1788","volume":"229","author":"Schr\u00f6der","year":"2014","journal-title":"Z. Kristallogr.\u2013Cryst. Mater."},{"key":"D6SC04307K\/cit100\/1","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/acs.cgd.4c00415","volume":"24","author":"Turner","year":"2024","journal-title":"Cryst. Growth Des."},{"key":"D6SC04307K\/cit101\/1","doi-asserted-by":"crossref","first-page":"13254","DOI":"10.1039\/D2CC04682B","volume":"58","author":"O'Shaughnessy","year":"2022","journal-title":"Chem. Commun."},{"key":"D6SC04307K\/cit102\/1","doi-asserted-by":"crossref","first-page":"9893","DOI":"10.1021\/jacs.2c02653","volume":"144","author":"Zhu","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit103\/1","doi-asserted-by":"crossref","first-page":"1327","DOI":"10.1038\/s44160-026-01072-x","volume":"5","author":"Eckstein","year":"2026","journal-title":"Nat. Synth."},{"key":"D6SC04307K\/cit104\/1","doi-asserted-by":"crossref","first-page":"607","DOI":"10.1021\/acs.chemmater.5c01410","volume":"38","author":"Fajardo-Rojas","year":"2026","journal-title":"Chem. Mater."},{"key":"D6SC04307K\/cit105\/1","doi-asserted-by":"crossref","first-page":"48035","DOI":"10.1021\/jacs.5c13960","volume":"147","author":"Niyongabo Rubungo","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit106\/1","doi-asserted-by":"crossref","first-page":"9640","DOI":"10.1002\/anie.201005547","volume":"49","author":"Beldon","year":"2010","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6SC04307K\/cit107\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D6SC04307K\/cit108\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6SC04307K\/cit109\/1","doi-asserted-by":"crossref","first-page":"48035","DOI":"10.1021\/jacs.5c13960","volume":"147","author":"Niyongabo Rubungo","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit110\/1","doi-asserted-by":"crossref","first-page":"17651","DOI":"10.1021\/jacs.4c16341","volume":"147","author":"Mao","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC04307K\/cit111\/1","doi-asserted-by":"crossref","first-page":"51854","DOI":"10.1021\/acsami.3c08861","volume":"15","author":"Wang","year":"2023","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"D6SC04307K\/cit112\/1","doi-asserted-by":"crossref","first-page":"124110","DOI":"10.1063\/1.4904818","volume":"2","author":"Bou\u00ebssel du Bourg","year":"2014","journal-title":"APL Mater."},{"key":"D6SC04307K\/cit113\/1","doi-asserted-by":"crossref","first-page":"8193","DOI":"10.1021\/acs.jcim.4c01298","volume":"64","author":"Livas","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D6SC04307K\/cit114\/1","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1038\/s41524-023-01114-4","volume":"9","author":"Antoniuk","year":"2023","journal-title":"npj Comput. Mater."},{"key":"D6SC04307K\/cit115\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/smtd.202501584","volume":"10","author":"Y\u00f6r\u00fck","year":"2026","journal-title":"Small Methods"},{"key":"D6SC04307K\/cit116\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.cpc.2008.07.018","volume":"180","author":"Otero-de-la-Roza","year":"2009","journal-title":"Comput. Phys. Commun."},{"key":"D6SC04307K\/cit117\/1","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1016\/j.cpc.2013.10.026","volume":"185","author":"Otero-de-la-Roza","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"D6SC04307K\/cit118\/1","doi-asserted-by":"crossref","first-page":"1235","DOI":"10.1107\/S1600576724005934","volume":"57","author":"Sykes","year":"2024","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit119\/1","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1107\/S0021889869006558","volume":"2","author":"Rietveld","year":"1969","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit120\/1","doi-asserted-by":"crossref","first-page":"14499","DOI":"10.1039\/D1SC03665C","volume":"12","author":"Lennox","year":"2021","journal-title":"Chem. Sci."},{"key":"D6SC04307K\/cit121\/1","first-page":"313","volume":"B69","author":"Price","year":"2013","journal-title":"Acta Crystallogr."},{"key":"D6SC04307K\/cit122\/1","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1038\/s42004-022-00705-4","volume":"5","author":"Yang","year":"2022","journal-title":"Commun. Chem."},{"key":"D6SC04307K\/cit123\/1","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1524\/zkri.220.5.567.65075","volume":"220","author":"Clark","year":"2005","journal-title":"Z. Kristallogr.\u2013Cryst. Mater."},{"key":"D6SC04307K\/cit124\/1","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B"},{"key":"D6SC04307K\/cit125\/1","doi-asserted-by":"crossref","first-page":"3828","DOI":"10.1021\/acs.jpclett.0c00527","volume":"11","author":"Westermayr","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D6SC04307K\/cit126\/1","doi-asserted-by":"crossref","first-page":"24168","DOI":"10.1021\/acs.jpcc.3c06648","volume":"127","author":"Stark","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"D6SC04307K\/cit127\/1","first-page":"030501","volume":"5","author":"Stark","year":"2024","journal-title":"Mach. Learn.: Sci. Technol."},{"key":"D6SC04307K\/cit128\/1","doi-asserted-by":"crossref","first-page":"060901","DOI":"10.1063\/5.0316886","volume":"164","author":"Kim","year":"2026","journal-title":"J. Chem. Phys."},{"key":"D6SC04307K\/cit129\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2602.02228","volume-title":"arXiv","author":"Annevelink","year":"2026","unstructured":"E.Annevelink  and  V.Shankar ,  arXiv ,  2026 , preprint, arXiv:2602.02228,  10.48550\/arXiv.2602.02228"},{"key":"D6SC04307K\/cit130\/1","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1107\/S0021889804027074","volume":"38","author":"Chisholm","year":"2005","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit131\/1","doi-asserted-by":"crossref","first-page":"1235","DOI":"10.1107\/S1600576724005934","volume":"57","author":"Sykes","year":"2024","journal-title":"J. Appl. Crystallogr."},{"key":"D6SC04307K\/cit132\/1","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1017\/S0885715613000390","volume":"28","author":"Kourkoumelis","year":"2013","journal-title":"Powder Diffr."},{"key":"D6SC04307K\/cit133\/1","doi-asserted-by":"crossref","first-page":"2117","DOI":"10.21105\/joss.02117","volume":"5","author":"Fraux","year":"2020","journal-title":"J. Open Source Software"}],"container-title":["Chemical Science"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/SC\/article-pdf\/doi\/10.1039\/D6SC04307K\/0\/D6SC04307K.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T10:07:49Z","timestamp":1789639669000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/SC\/article-lookup\/doi\/10.1039\/D6SC04307K"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":133,"URL":"https:\/\/doi.org\/10.1039\/d6sc04307k","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D6SC04307K\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v2\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v3\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v3\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v3\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC04307K\/v1\/decision1","asserted-by":"object"}]},"ISSN":["2041-6520","2041-6539"],"issn-type":[{"value":"2041-6520","type":"print"},{"value":"2041-6539","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}