virial_*.outΒΆ

The virial_train.out and virial_test.out files contain the predicted and target virials.

There are \(N_\mathrm{c}\) rows, where \(N_\mathrm{c}\) is the number of configurations in the train.xyz and test.xyz input files.

There are 12 columns. The first 6 columns give the \(xx\), \(yy\), \(zz\), \(xy\), \(yz\), and \(zx\) virial components calculated using the NEP model. The last 6 columns give the corresponding target virials.

The virial values are in units of eV/atom.