Iron nanoparticle database

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, <em>convex_hull.xyz</em> 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 <em>surface.mp4</em> shows the fractions of surface sites resembling surface motifs from pristine crystal surfaces more than the others, for each particle from <em>convex_hull.xyz</em>. 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. &amp; 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.