This is a database of Fe nanoparticles generated with a GAP interatomic potential for iron [1]. The files are provided in ASE's extended XYZ format. For each nanoparticle, convex_hull.xyz includes the energies as computed with: PAW-PBE DFT [1,2] our GAP [3] the GAP by Dragoni et al. [4] the EAM by Mendelevet al. [5] the EAM by Finnis and Sinclair et al. [6] The movie surface.mp4 shows the fractions of surface sites resembling surface motifs from pristine crystal surfaces more than the others, for each particle from convex_hull.xyz. Similarity is measured by comparing SOAP descriptors [7] of the surface environments with those from the reference structures. More details can be found in this arXiv preprint: Searching for iron nanoparticles with a general-purpose Gaussian approximation potential Richard Jana, Miguel A. Caro https://doi.org/10.1103/PhysRevB.107.245421 The authors are grateful to the Academy of Finland for financial support under projects #321713 (R. J. & M.A. C.) and #330488 (M.A. C.), and CSC -- IT Center for Science as well as Aalto University's Science-IT Project for computational resources.

{"references": ["[1] Kresse, G., Joubert, D. (1999). Physical Review B - Condensed Matter and Materials Physics, 59(3), 1758\u20131775.", "[2] J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996).", "[3] Jana, Richard, & Caro, Miguel A. (2023). GAP general purpose interatomic potential for iron (1.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.7630369", "[4] Dragoni, D., Daff, T. D., Cs\u00e1nyi, G., Marzari, N. (2018). Physical Review Materials, 2, 13808.", "[5] Mendelev, M. I., Han, S., Srolovitz, D. J., Ackland, G. J., Sun, D. Y., Asta, M. (2003). Philosophical Magazine, 83(35), 3977\u20133994.", "[6] Finnis, M. W., Sinclair, J. E. (1984). Philisophical Magazine, 50(1), 45\u201355.", "[7] A.P. Bart\u00f3k, R. Kondor, and G. Cs\u00e1nyi. Phys. Rev. B 87, 184115 (2013)."]}