GAP interatomic potential for gold

<strong>Gaussian approximation potential</strong> (GAP) for <strong>gold</strong> [1]. It has been fitted with <strong>QUIP/GAP </strong>[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. The calculations were carried out at the <strong>PBE</strong> level of theory [3] using the VASP code [4,5]. This potential uses <strong>2-body</strong> (distance_2b) and <strong>SOAP-type descriptors</strong> (soap_turbo) [6,7], as implemented in the <strong>TurboGAP</strong> code [8]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP. When using this potential, please read and cite: <strong>J. Kloppenburg, A. Pedersen, K. Laasonen, M. A. Caro, and H. Jónsson</strong> "Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426" Nanoscale 14, 9053 (2022) <strong>References</strong> 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