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, 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 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).
Koska saatavilla11 helmik. 2023

Dataset Licences

  • CC-BY-4.0

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