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. Only structures with uncertainty exceeding the threshold \(\delta\) will be written; thus, if no such structure is encountered during the MD simulation, this file will be missing.

File format

This file is in the extended XYZ format. The output mode for this file is append.