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dc.contributor.authorKovács, Dávid Péter
dc.contributor.authorOord, Cas van der
dc.contributor.authorKucera, Jiri
dc.contributor.authorAllen, Alice EA
dc.contributor.authorCole, Daniel J
dc.contributor.authorOrtner, Christoph
dc.contributor.authorCsányi, Gábor
dc.date.accessioned2021-10-21T23:30:27Z
dc.date.available2021-10-21T23:30:27Z
dc.date.issued2021-12-14
dc.identifier.issn1549-9618
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/329734
dc.description.abstractWe demonstrate that fast and accurate linear force fields can be built for molecules using the atomic cluster expansion (ACE) framework. The ACE models parametrize the potential energy surface in terms of body-ordered symmetric polynomials making the functional form reminiscent of traditional molecular mechanics force fields. We show that the four- or five-body ACE force fields improve on the accuracy of the empirical force fields by up to a factor of 10, reaching the accuracy typical of recently proposed machine-learning-based approaches. We not only show state of the art accuracy and speed on the widely used MD17 and ISO17 benchmark data sets, but we also go beyond RMSE by comparing a number of ML and empirical force fields to ACE on more important tasks such as normal-mode prediction, high-temperature molecular dynamics, dihedral torsional profile prediction, and even bond breaking. We also demonstrate the smoothness, transferability, and extrapolation capabilities of ACE on a new challenging benchmark data set comprised of a potential energy surface of a flexible druglike molecule.
dc.description.sponsorshipEPSRC iCASE studentship
dc.languageeng
dc.publisherAmerican Chemical Society (ACS)
dc.rightsAll rights reserved
dc.rights.urihttp://www.rioxx.net/licenses/all-rights-reserved
dc.titleLinear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE.
dc.typeArticle
prism.publicationDate2021
prism.publicationNameJ Chem Theory Comput
dc.identifier.doi10.17863/CAM.77181
dcterms.dateAccepted2021-10-19
rioxxterms.versionofrecord10.1021/acs.jctc.1c00647
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2021-11-04
dc.contributor.orcidKovács, Dávid Péter [0000-0002-0854-2635]
dc.contributor.orcidAllen, Alice EA [0000-0002-8727-8333]
dc.contributor.orcidCsányi, Gábor [0000-0002-8180-2034]
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P022596/1)
pubs.funder-project-idEPSRC (EP/T022159/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (2276922)
cam.issuedOnline2021-11-04
cam.orpheus.successMon Nov 08 07:30:24 GMT 2021 - Embargo updated
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rioxxterms.freetoread.startdate2022-11-04


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