k-Means clustering in fingerprint-based configuration selection for fitting interatomic potentials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F24%3A00602936" target="_blank" >RIV/68378271:_____/24:00602936 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21220/24:00378361 RIV/68407700:21340/24:00378361
Result on the web
<a href="https://doi.org/10.1021/acs.jctc.4c01225" target="_blank" >https://doi.org/10.1021/acs.jctc.4c01225</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.4c01225" target="_blank" >10.1021/acs.jctc.4c01225</a>
Alternative languages
Result language
angličtina
Original language name
k-Means clustering in fingerprint-based configuration selection for fitting interatomic potentials
Original language description
We present a method for selecting an arbitrary number of distinct configurations from a larger data set by applying k-means clustering to atomistic configuration fingerprints based on the CrystalNN model and radial distribution function (RDF).
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
1549-9626
Volume of the periodical
20
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
10676-10683
UT code for WoS article
001358970600001
EID of the result in the Scopus database
2-s2.0-85209716404