Research output per year
Research output per year
Description
Gaussian approximation potential (GAP) [1] for platinum. It has been fitted with QUIP/GAP [1,2] by generating a new database of atomic structures containing:
dimers;fcc, bcc, hcp and simple-cubic supercells, including strained, distorted and high-temperature configurations;surface slabs;clusters (nanoparticles).
Version 2 of this potential included more clusters in the training set than version 1.
The calculations were carried out at the PBE level of theory [3] using the VASP code [4,5]. This potential uses 2-body (distance_2b) and SOAP-type descriptors (soap_turbo) [6,7]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP [8]. A reference publication will be added when available.
References
A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).LibAtoms: https://libatoms.github.ioJ.P. Perdew, K. Burke and M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996).VASP: http://vasp.atG. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).M.A. Caro. Phys. Rev. B 100, 024112 (2019).TurboGAP: http://turbogap.fi
dimers;fcc, bcc, hcp and simple-cubic supercells, including strained, distorted and high-temperature configurations;surface slabs;clusters (nanoparticles).
Version 2 of this potential included more clusters in the training set than version 1.
The calculations were carried out at the PBE level of theory [3] using the VASP code [4,5]. This potential uses 2-body (distance_2b) and SOAP-type descriptors (soap_turbo) [6,7]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP [8]. A reference publication will be added when available.
References
A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).LibAtoms: https://libatoms.github.ioJ.P. Perdew, K. Burke and M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996).VASP: http://vasp.atG. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).M.A. Caro. Phys. Rev. B 100, 024112 (2019).TurboGAP: http://turbogap.fi
| Date made available | 8 Dec 2022 |
|---|---|
| Publisher | Zenodo |
Dataset Licences
- CC-BY-4.0
Research output
- 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 Apr 2023, In: The Journal of chemical physics. 158, 13, 9 p., 134704.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile11 Citations (Scopus)118 Downloads (Pure)
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NEXTCELL: Next generation interatomic potentials to simulate new cellulose based materials
Caro, M. (Principal investigator)
01/09/2020 → 31/08/2025
Project: Academy of Finland: Other research funding
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-: Formation of CO, CH4 and CH3OH by electrochemical reduction of CO2
Caro, M. (Principal investigator), Ibragimova, R. (Project Member), Pršlja, P. (Project Member), Zarrouk, T. (Project Member), Hernandez Leon, P. (Project Member), Kuklin, M. (Project Member), Kloppenburg, J. (Project Member), Lehtomäki, J. (Project Member) & Järvinen, K. (Project Member)
01/01/2020 → 31/12/2023
Project: Academy of Finland: Other research funding