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pro vyhledávání: '"Menon, Sarath"'
Autor:
Menon, Sarath, Lysogorskiy, Yury, Knoll, Alexander L. M., Leimeroth, Niklas, Poul, Marvin, Qamar, Minaam, Janssen, Jan, Mrovec, Matous, Rohrer, Jochen, Albe, Karsten, Behler, Jörg, Drautz, Ralf, Neugebauer, Jörg
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning Potential (MLP) development cycle consisting of (i) creating systematic
Externí odkaz:
http://arxiv.org/abs/2403.05724
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and iron nano
Externí odkaz:
http://arxiv.org/abs/2401.03969
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating the free e
Externí odkaz:
http://arxiv.org/abs/2107.08980
Autor:
Lysogorskiy, Yury, van der Oord, Cas, Bochkarev, Anton, Menon, Sarath, Rinaldi, Matteo, Hammerschmidt, Thomas, Mrovec, Matous, Thompson, Aidan, Csányi, Gábor, Ortner, Christoph, Drautz, Ralf
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code \verb+PACE+ that is suitable for use in large scale atomistic
Externí odkaz:
http://arxiv.org/abs/2103.00814
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational order in th
Externí odkaz:
http://arxiv.org/abs/2006.05279
Akademický článek
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Publikováno v:
In Procedia Computer Science 2020 171:2147-2156
Publikováno v:
In Surface & Coatings Technology 25 September 2018 350:621-632
Publikováno v:
In Materials Characterization November 2017 133:1-9
Autor:
Anand, Christopher Kumar, Dulai, Gurleen, Yao, Luna, Arief, Mariyam, D'Mello, Olisha, Menon, Sarath Sajiv, Schankula, Christopher William
If you want to learn about software helping people, you have come to the right place! You may already know some programming or be a complete beginner. Either way, this book is for you. It brings together three ingredients: programming, principles of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1154::dc46c2ecc9914d11440550ce4b13e45b
http://hdl.handle.net/11375/28334
http://hdl.handle.net/11375/28334