Iron nanoparticle database

<p>This is a database of Fe nanoparticles generated with a GAP interatomic potential for iron [1]. The files are provided in ASE&#39;s extended XYZ format. For each nanoparticle, <em>convex_hull.xyz</em> includes the energies as computed with:</p> <ul> <li>PAW-PBE DFT [1,2]</li> <li>our GAP [3]</li> <li>the GAP by Dragoni et al. [4]</li> <li>the EAM by Mendelevet al. [5]</li> <li>the EAM by Finnis and Sinclair et al. [6]</li> </ul> <p>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.</p> <p>More details can be found in this arXiv preprint:</p> <blockquote> <p>Searching for iron nanoparticles with a general-purpose Gaussian approximation potential</p> <p>Richard Jana, Miguel A. Caro</p> <p>https://doi.org/10.1103/PhysRevB.107.245421</p> </blockquote> <p>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&#39;s Science-IT Project for computational resources.</p>