Since it's possible to have multiple 3d sets (e.g., a trajectory or optimization) it would be useful to have atomic forces as a forceSets attribute, e.g.
"forceSets" : [
[ numeric array of 3*N forces ],
[ numeric array of 3*N forces ],
…
]
This would be useful to monitor forces / gradients during an optimization or trajectory.
Since it's possible to have multiple 3d sets (e.g., a trajectory or optimization) it would be useful to have atomic forces as a
forceSetsattribute, e.g.This would be useful to monitor forces / gradients during an optimization or trajectory.