This is a database of Pt nanoparticles generated with a GAP interatomic potential for platinum . The files are provided in ASE's extended XYZ format. The database contains the following entries:
NP-DB01.yxz: 8000 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "cooking" protocol.NP-DB02.yxz: 3400 Pt nanoparticles with sizes between 10 and 349 atoms, generated with a "crystallization" protocol.
A paper reference will be added when available.
"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.
J. Kloppenburg and M.A. Caro. General-purpose GAP potential for platinum. DOI: 10.5281/zenodo.7415219.
|Koska saatavilla||8 jouluk. 2022|