Data for Enabling QM-accurate simulation of dislocation motion in gamma-Ni and alpha-Fe using a hybrid multiscale approach

Molecular dynamics trajectories supporting calculations reported in the accompanying article.<br><br>This archive contains molecular dynamics trajectories for the MM (molecular mechanics) and QM/MM (quantum mechanics/molecular mechanics) simulations described in the article, in extended XYZ format (libatoms.github.io/QUIP/io.html#extendedxyz). Then files can be read with e.g. the Atomic Simulation Environment (wiki.fysik.dtu.dk/ase/) or the OVITO visualisation program (ovito.org/).

A description of the columns contained within each file is provided in the metadata header on the comment line.