Fnetout: Extracting the Output

[Input: recipes/fortformat/fnetout/]

This chapter should serve as a tutorial guiding you through the process of extracting results from the main output file fnetout.hdf5 of Fortnet by using the Fnetout Python class.

Extracting Properties

[Input: recipes/fortformat/fnetout/]

To fetch information from an fnetout.hdf5 output file, the Fnetout class provides several properties that may be extracted, including the mode of the Fortnet run that produced the output file (predict or validate), the number of datapoints the network was trained on, the number of system-wide targets (e.g. total energies) the network was trained on, the number of atomic targets (e.g. atomic forces) the network was trained on, atomic force predictions (if applicable) and (atom-resolved) system-wide and atomic predictions of the network potential, as well as corresponding targets if provided (only for validation mode).

The following Python script shows how to extract the aforementioned information:

#!/usr/bin/env python3

'''
Application example of the Fnetout class, based on an output
file that provides the network predictions and targets, relevant
information are extracted and printed to the standard output.
'''

from fortformat import Fnetout

def main():
    '''Main driver routine.'''

    fnetout = Fnetout('fnetout.hdf5')

    mode = fnetout.mode
    print('Running mode:\n', mode)

    ndatapoints = fnetout.ndatapoints
    print('Number of datapoints in dataset:\n', ndatapoints)

    nglobaltargets = fnetout.nglobaltargets
    print('Number of system-wide targets (e.g. total energies):\n',
          nglobaltargets)

    natomictargets = fnetout.natomictargets
    print('Number of atomic targets (e.g. atomic forces):\n',
          natomictargets)

    globaltargets = fnetout.globaltargets
    print('System-wide targets:\n', globaltargets)

    atomictargets = fnetout.atomictargets
    print('Atomic targets: ', atomictargets)

    tforces = fnetout.tforces
    print('Whether atomic forces are present:\n', tforces)

    forces = fnetout.forces
    print('Atomic forces:\n', forces)

    atomicpredictions = fnetout.atomicpredictions
    print("Fortnet's predictions of atomic targets:\n", atomicpredictions)

    globalpredictions = fnetout.globalpredictions
    print("Fortnet's predictions of system-wide targets:\n", globalpredictions)

    globalpredictions_atomic = fnetout.globalpredictions_atomic
    print("Fortnet's atom-resolved predictions of system-wide targets:\n",
          globalpredictions_atomic)

if __name__ == '__main__':
    main()