bec_*.out

The bec_train.out and bec_test.out files contain the predicted and target Born effective charges (BEC) of the configurations provided in the train.xyz and test.xyz input files.

There are 18 columns. The first 9 columns are the predicted BEC components in units of e. The last 9 columns are the corresponding target values. The 9 columns are arranged in the order of 11, 12, 13, 21, 22, 23, 31, 32, 33. Each row corresponds to one atom. The order of the atoms is consistent with the training/test dataset for the prediction mode or the full-batch training mode. For a structure without target BEC, a target value of 0 for each atom will be output.