More on descriptors

Fingerprint ranges

It is often useful to examine your fingerprints more closely. There is a utility that can help with that, an example of its use is below. This assumes you have open a calculator called “calc.amp” and you want to examine the fingerprint ranges for your training data.

from ase import io
from amp.descriptor.analysis import FingerprintPlot
from amp import Amp

calc = Amp.load('calc.amp')
images ='training.traj', index=':')

fpplot = FingerprintPlot(calc)

This will create a plot that looks something like below, here showing the fingerprint ranges for the specified element.


You can also overlay a specific image’s fingerprint on to the fingerprint plot by using the overlay keyword when calling fpplot.