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Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

Lookup NU author(s): Dr Daniel ColeORCiD

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

Publication metadata

Author(s): Kovács DP, van der Oord C, Kucera J, Allen AEA, Cole DJ, Ortner C, Csányi G

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2021

Volume: 17

Issue: 12

Pages: 7696-7711

Print publication date: 14/12/2021

Online publication date: 04/11/2021

Acceptance date: 19/10/2021

Date deposited: 05/11/2021

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.1c00647

DOI: 10.1021/acs.jctc.1c00647

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Funding

Funder referenceFunder name
AstraZeneca
EPSRC
UKRI Future Leaders Fellowship Grant MR/T019654/1

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