stress_*.out

The stress_train.out and stress_test.out files contain the predicted and target stress components.

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 \(zx\) stress components calculated using the NEP model. The last 6 columns give the corresponding target stress components.

For a structure without target virial or stress, a target value of -1e-6 will be output to remind the user about this.

The stress values are in units of GPa.