output_descriptor
This keyword instructs nep to output the (normalized) descriptors for all the atoms in the train.xyz file.
It is only in effect for the prediction mode (see the prediction keyword).
The syntax is:
output_descriptor <mode>
where <mode> must be an integer that can assume one of the following values.
Value |
Mode |
0 |
not to output descriptors during prediction (default) |
1 |
output per-structure descriptors during prediction |
2 |
output per-atom descriptors during prediction |