{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T14:39:07Z","timestamp":1771511947620,"version":"3.50.1"},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2021,5,13]],"date-time":"2021-05-13T00:00:00Z","timestamp":1620864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,5,13]],"date-time":"2021-05-13T00:00:00Z","timestamp":1620864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,5,13]],"date-time":"2021-05-13T00:00:00Z","timestamp":1620864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100010665","name":"H2020 Marie Sklodowska-Curie Actions","doi-asserted-by":"publisher","award":["798129"],"award-info":[{"award-number":["798129"]}],"id":[{"id":"10.13039\/100010665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010665","name":"H2020 Marie Sklodowska-Curie Actions","doi-asserted-by":"publisher","award":["814143"],"award-info":[{"award-number":["814143"]}],"id":[{"id":"10.13039\/100010665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100013405","name":"Rijksdienst voor Ondernemend Nederland","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100013405","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004385","name":"Universiteit Gent","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004385","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"name":"MIT R&D Collaboration programme","award":["PROJ-02612"],"award-info":[{"award-number":["PROJ-02612"]}]},{"name":"Flemish Supercomputer Center (VSC)"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,8,23]]},"DOI":"10.1021\/acs.jcim.1c00333","type":"journal-article","created":{"date-parts":[[2021,5,13]],"date-time":"2021-05-13T18:25:06Z","timestamp":1620930306000},"page":"3737-3743","source":"Crossref","is-referenced-by-count":26,"title":["ParAMS: Parameter Optimization for Atomistic and Molecular Simulations"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6011-1632","authenticated-orcid":true,"given":"Leonid","family":"Komissarov","sequence":"first","affiliation":[{"name":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Ghent, Belgium"},{"name":"Software for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Robert","family":"R\u00fcger","sequence":"additional","affiliation":[{"name":"Software for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3053-5658","authenticated-orcid":true,"given":"Matti","family":"Hellstr\u00f6m","sequence":"additional","affiliation":[{"name":"Software for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9288-5608","authenticated-orcid":true,"given":"Toon","family":"Verstraelen","sequence":"additional","affiliation":[{"name":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Ghent, Belgium"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2021,5,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s10100-018-0591-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1257\/0895330041371321"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0092-8674(03)01018-3"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/0167-9236(94)90024-8"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-246X.1997.tb06588.x"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.58.7260"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jp074167r"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ct100684s"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00118"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1063\/1.5019779"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/1.5023802"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00994"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jp004368u"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jp709896w"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","unstructured":"Smith, J. S.; Nebgen, B. T.; Zubatyuk, R.; Lubbers, N.; Devereux, C.; Barros, K.; Tretiak, S.; Isayev, O.; Roitberg, A. Approaching Coupled Cluster Accuracy With a General-Purpose Neural Network Potential Through Transfer Learning. ChemRxiv, 2019. https:\/\/chemrxiv.org\/articles\/Outsmarting_Quantum_Chemistry_Through_Transfer_Learning\/6744440 (accessed May 2021).","DOI":"10.26434\/chemrxiv.6744440.v2"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00769"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1080\/00268970903446756"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct300826t"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1088\/0965-0393\/23\/7\/074002"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct5001044"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/npjcompumats.2015.11"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ct900242e"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jp902973m"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.64.1955"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b12429"},{"key":"ref35\/cit35","unstructured":"van Duin, A. C. T. ReaxFF User Manual, 2002. https:\/\/www.scm.com\/doc\/ReaxFF\/index.html (accessed May 2021)."},{"key":"ref36\/cit36","unstructured":"Wang, L.P. ForceBalance: Main Page. http:\/\/leeping.github.io\/forcebalance\/doc\/html\/index.html (accessed May 2021)."},{"key":"ref37\/cit37","unstructured":"Dieterich, J. M.; Hartke, B. OGOLEM.ORG. https:\/\/www.ogolem.org\/manual\/ (accessed May 2021)."},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.01.015"},{"key":"ref39\/cit39","unstructured":"Komissarov, L.; R\u00fcger, R. ParAMS Documentation. https:\/\/www.scm.com\/doc.trunk\/params\/index.html (accessed May 2021)."},{"key":"ref40\/cit40","unstructured":"Komissarov, L.; R\u00fcger, R.; Hellstr\u00f6m, M.; Verstraelen, T. ParAMS Supporting Information, 2020. https:\/\/zenodo.org\/record\/4629706#.YJQdDqEpBaQ6 (accessed May 2021)."},{"key":"ref41\/cit41","unstructured":"d\u00f6t Net, I.; Evans, C.; Ben-Kiki, O. Official YAML Web Site, 2019. https:\/\/yaml.org\/ (accessed May 2021)."},{"key":"ref42\/cit42","unstructured":"R\u00fcger, R.; Franchini, M.; Trnka, T.; Yakovlev, A. L.; van Lenthe, E.; Philipsen, P. H. T.; van Vuren, T.; Klumpers, B.; Soini, T. Amsterdam Modeling Suite, 2019. https:\/\/scm.com (accessed May 2021)."},{"key":"ref43\/cit43","unstructured":"van Duin, A. C. T.; Goddard, W. A.; Islam, M.; van Schoot, H.; Trnka, T.; Yakovlev, A. L. ReaxFF 2019, Vol. 4, 2019. https:\/\/www.scm.com\/ (accessed May 2021)."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1162\/106365601750190398"},{"key":"ref45\/cit45","first-page":"282","volume-title":"Parallel Problem Solving from Nature PPSN VIII","author":"Hansen N.","year":"2004"},{"key":"ref46\/cit46","unstructured":"Hansen, N.; Akimoto, Y.; Baudis, P. CMA-ES\/pycma on Github, 2019. https:\/\/zenodo.org\/record\/2651072#.YJQg2KEpBaQ (accessed May 2021)."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01089"},{"key":"ref48\/cit48","unstructured":"Rapin, J.; Teytaud, O. Nevergrad - A Gradient-free Optimization Platform, 2018.https:\/\/GitHub.com\/FacebookResearch\/Nevergrad (accessed May 2021)."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/jp1080302"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ct800455a"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jp404095x"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.44.7888"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1093\/comjnl\/7.4.308"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.098301"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.3407433"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00461"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b02810"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00333","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T04:48:35Z","timestamp":1682484515000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00333"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,5,13]]},"references-count":59,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2021,8,23]]}},"alternative-id":["10.1021\/acs.jcim.1c00333"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00333","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,5,13]]}}}