mforce_*.out

The mforce_train.out and mforce_test.out files contain the predicted and target magnetic-force components of labeled configurations provided in the train.xyz and test.xyz input files. Configurations without magnetic-force labels are omitted during training diagnostics.

With prediction 1, mforce_train.out includes every atom in the original train.xyz order, including configurations without magnetic-force labels. For those configurations the last three columns are zero placeholders, not reference measurements; they must not be used to calculate a prediction error.

There are 6 columns. The first three columns are the \(x\), \(y\), and \(z\) magnetic-force components predicted by the NEP model in eV/muB. The last three columns are the corresponding target magnetic forces. Each row corresponds to one atom in an included configuration; inactive spin-DOF types have zero predicted magnetic force.