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, 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 will follow in a scientific publication in due course (bibliographical data will be added as it becomes available).