Iron nanoparticle database
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https://zenodo.org/record/7632314
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资源简介：
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 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. & 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.
创建时间：
2023-06-16
