active.xyz

File containing atomistic positions, velocities, forces and uncertainties for structures written during on-the-fly active learning. It is generated when invoking the active keyword. A structure is written when its uncertainty exceeds the threshold \(\delta\) or is NaN. If no structure is written during a run, the run adds nothing to this file.

File format

This file is in the extended XYZ format. The second line of a frame holds the time Time in fs, the uncertainty \(\sigma_f\) as uncertainty in eV/Å, the periodic boundary conditions pbc, the cell Lattice in Å, the energy energy and the virial virial in eV, and the pressure tensor stress in eV/ų. The energy, virial and pressure tensor are those of the main potential, and the pressure tensor includes the kinetic contribution of the velocities. Each atom line holds the species, the position in Å, and, as selected by the keyword, the velocity in Å/fs, the force in eV/Å and the uncertainty of the atom in eV/Å. The output mode for this file is append.