Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10456744" target="_blank" >RIV/00216208:11320/22:10456744 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KazZNd4uq0" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KazZNd4uq0</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/anie.202204244" target="_blank" >10.1002/anie.202204244</a>
Alternative languages
Result language
angličtina
Original language name
Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization
Original language description
Determination of the atomic structure of solid surfaces typically depends on comparison of measured properties with simulations based on hypothesized structural models. For simple structures, the models may be guessed, but for more complex structures there is a need for reliable theory-based search algorithms. So far, such methods have been limited by the combinatorial complexity and computational expense of sufficiently accurate energy estimation for surfaces. However, the introduction of machine learning methods has the potential to change this radically. Here, we demonstrate how an evolutionary algorithm, utilizing machine learning for accelerated energy estimation and diverse population generation, can be used to solve an unknown surface structure-the (4x4) surface oxide on Pt3Sn(111)-based on limited experimental input. The algorithm is efficient and robust, and should be broadly applicable in surface studies, where it can replace manual, intuition based model generation.
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
10305 - Fluids and plasma physics (including surface physics)
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Angewandte Chemie - International Edition
ISSN
1433-7851
e-ISSN
1521-3773
Volume of the periodical
61
Issue of the periodical within the volume
25
Country of publishing house
DE - GERMANY
Number of pages
7
Pages from-to
e202204244
UT code for WoS article
000788813700001
EID of the result in the Scopus database
2-s2.0-85128515339