Zobrazeno 1 - 2
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pro vyhledávání: '"Fabian Zills"'
Autor:
Samuel Tovey, Fabian Zills, Francisco Torres-Herrador, Christoph Lohrmann, Marco Brückner, Christian Holm
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-15 (2023)
Abstract Particle-Based (PB) simulations, including Molecular Dynamics (MD), provide access to system observables that are not easily available experimentally. However, in most cases, PB data needs to be processed after a simulation to extract these
Externí odkaz:
https://doaj.org/article/e8087663ecc94a3c8613b47c8c25c955
Publikováno v:
Journal of Chemical Theory and Computation. 18:1-12
We propose a machine learning method to model molecular tensorial quantities, namely, the magnetic anisotropy tensor, based on the Gaussian moment neural network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3-0.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe3a757210fa6a1a124aa58a6677e599
https://doi.org/10.1021/acs.jctc.1c00853
https://doi.org/10.1021/acs.jctc.1c00853