This is a database of Fe nanoparticles generated with a GAP interatomic potential for iron . 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  the GAP by Dragoni et al.  the EAM by Mendelevet al.  the EAM by Finnis and Sinclair et al.  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  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).
|Koska saatavilla||11 helmik. 2023|