Ab initio Molecular Dynamics Trajectories of Metallic Systems - Positions and Forces

Abstract

The files consist of picoseconds-long canonical (and thermalised) trajectories of 4 metallic crystalline systems. Within each file, positions and forces of all the atom are saved.The time-step was chosen to be 2 fs.The temperature was controlled by a loosely coupled Langevin thermostat.The periodic cell was taken of dimension 4x4x4.Details of each file:Ni_500K.xyz: Nickel, 500K.Ni_1700K.xyz: Nickel, 1700K.Fe_500K.xyz: Iron, 500K.Fe_500K_vac.xyz: Iron, 500K, with a single vacancy.Utility:The data can be used to reproduce the results of the associated publication and for further developments of closely related research.A. Glielmo, P. Sollich, A. De Vita, “Accurate Interatomic Force Fields via Machine Learning with Covariant Kernels”, Physical Review B. Submitte