GAP interatomic potential for SnOx nanoparticles

Gaussian approximation potential (GAP) [1] for SnOx nanoparticles. It has been fitted with QUIP/GAP [1,2] by generating a new database of atomic structures containing:

dimers Sn-Sn, Sn-O, O-O;

Sn, SnO, SnO2 bulk structures;

surface slabs;

nanoparticles (SnO_(93.8-81.3)%, SnO_50%, SnO_(19-3.1)%, Sn)

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]. This is the reference publication for this potential:

Junjie Shi, Paulina Pršlja*, Benjin Jin, Milla Suominen, Jani Sainio, Hua Jiang, Nana Han, Daria Robertson, Janez Košir, Miguel Caro, and TanjaKallio*. "Experimental and Computational Study Towards Identifying Active Sites of Supported SnOx Nanoparticles for Electrochemical CO2 Reduction Using Machine-Learned Interatomic Potentials". Small 2024, 2402190

References:

A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).

LibAtoms: https://libatoms.github.io

J.P. Perdew, K. Burke and M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996).

VASP: http://vasp.at

G. 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