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Parameter-Free and Electron Counting Satisfied Material Rep..:

Bin Xi ; Man Kit Chan ; Kejie Bao...
doi:10.1021/acs.jpclett.3c03250.s001. , 1753

Link: https://doi.org/10.1021/acs.jpclett.3c03250.s001

RT Journal
T1 <Title>Parameter-Free and Electron Counting Satisfied Material Representation for Machine Learning Potential Energy and Force Fields</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftunivoxfordfig:oai:figshare.com:article_25137180&Exemplar=1&LAN=DE
				
A1 Bin Xi
A1 Man Kit Chan
A1 Kejie Bao
A1 Wenjing Zhao
A1 Ho Ming Chan
A1 Hang Chen
A1 Junyi Zhu
YR 1753
K1 Biophysics
K1 Computational Biology
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 training data set
K1 standard methods based
K1 molecular dynamics simulations
K1 method preserves permutational
K1 continuous population distribution
K1 direct force fitting
K1 perturbed si systems
K1 electron counting model
K1 å force rmse
K1 force fields
K1 dimensional systems
K1 bulk si
K1 unbiased perturbation
K1 structure optimization
K1 rotational invariance
K1 magnitude smaller
K1 large amount
K1 general validity
K1 computing resources
K1 59 mev
K1 57 mev
K1 43 mev
K1 36 mev
K1 1 order
JF doi:10.1021/acs.jpclett.3c03250.s001
LK http://dx.doi.org/https://doi.org/10.1021/acs.jpclett.3c03250.s001
DO https://doi.org/10.1021/acs.jpclett.3c03250.s001
SF ELIB - SuUB Bremen

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