Tutkimustuotoksia vuodessa
Tutkimustuotoksia vuodessa
Description
This is a database of Pt nanoparticles generated with a GAP interatomic potential for platinum [1]. The files are provided in ASE's extended XYZ format. The database contains the following entries:
NP-DB01.yxz: 8000 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "cooking" protocol.NP-DB02.yxz: 3400 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "crystallization" protocol.
A paper reference will be added when available.
Protocols
"Cooking": annealing at 1500 K for 20 ps from fcc + quenching down to 100 K over 20 ps + geometry relaxation to local minimum."Crystallization": annealing at 1150 K for 20 ps from a random spherical distribution + quenching down to 100 K over 20 ps + geometry relaxation to local minimum.
References
J. Kloppenburg and M.A. Caro. General-purpose GAP potential for platinum. DOI: 10.5281/zenodo.7415219.
NP-DB01.yxz: 8000 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "cooking" protocol.NP-DB02.yxz: 3400 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "crystallization" protocol.
A paper reference will be added when available.
Protocols
"Cooking": annealing at 1500 K for 20 ps from fcc + quenching down to 100 K over 20 ps + geometry relaxation to local minimum."Crystallization": annealing at 1150 K for 20 ps from a random spherical distribution + quenching down to 100 K over 20 ps + geometry relaxation to local minimum.
References
J. Kloppenburg and M.A. Caro. General-purpose GAP potential for platinum. DOI: 10.5281/zenodo.7415219.
| Koska saatavilla | 8 jouluk. 2022 |
|---|---|
| Julkaisija | Zenodo |
Dataset Licences
- CC-BY-4.0
Tutkimustuotos
- 1 Article
-
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles
Kloppenburg, J., Pártay, L. B., Jónsson, H. & Caro, M. A., 7 huhtik. 2023, julkaisussa: The Journal of chemical physics. 158, 13, 9 Sivumäärä, 134704.Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu
Open accessTiedosto1 Sitaatiot (Scopus)11 Lataukset (Pure)
Projektit
- 2 Aktiivinen
-
NEXTCELL: Next generation interatomic potentials to simulate new cellulose based materials
01/09/2020 → 31/08/2025
Projekti: Academy of Finland: Other research funding
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-: Hiilimonoksidin, metaanin ja metanolin tuotanto hiilidioksidin sähkökemiallisella pelkistyksellä
Caro Bayo, M., Hernandez Leon, P., Pršlja, P., Kuklin, M., Kloppenburg, J., Lehtomäki, J., Järvinen, K. & Ibragimova, R.
01/01/2020 → 31/12/2023
Projekti: Academy of Finland: Other research funding