Published December 8, 2022 | Version v1
Dataset Open

Platinum nanoparticle database

  • 1. Aalto University

Description

This is a database of Pt nanoparticles generated with a GAP interatomic potential for platinum [1]. The files are provided in ASE's extended XYZ format. The database contains the following entries:

  1. NP-DB01.yxz: 8000 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "cooking" protocol.
  2. NP-DB02.yxz: 3400 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "crystallization" protocol.

This is the paper reference for this database:

J. Kloppenburg, L. B. Pártay, H. Jónsson, M. A. Caro. "A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles". J. Chem. Phys. 158, 134704 (2023)

Protocols

  • "Cooking": annealing at 1500 K for 20 ps from fcc + quenching down to 100 K over 20 ps + geometry relaxation to local minimum.
  • "Crystallization": annealing at 1150 K for 20 ps from a random spherical distribution + quenching down to 100 K over 20 ps + geometry relaxation to local minimum.

References

  1. J. Kloppenburg and M.A. Caro. General-purpose GAP potential for platinum. DOI: 10.5281/zenodo.7415219.

Files

Files (111.2 MB)

Name Size Download all
md5:1d5a92e8baa0a4856bb9ad823f0c758a
86.0 MB Download
md5:2dfd939dae3bb52a4003c05e602f1789
25.2 MB Download

Additional details

Funding

Next-generation interatomic potentials to simulate new cellulose-based materials (NEXTCELL) 330488
Academy of Finland
Formation of CO, CH4 and CH3OH by electrochemical reduction of CO2 329483
Academy of Finland