How to use the atoml.fingerprint.setup.FeatureGenerator function in atoml
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SUNCAT-Center / CatKit / docs / tutorials / 9_adsorbate_fingerprints.py View on Github 
# If the adsorbate consist of the same elements that the slab does,
# it is preferable to specify the atomic indices belonging to the adsorbate.
slab.info['ads_atoms'] = [12]
# Append them to a list.
images.append(slab)
# If you import from an ase.db, it is recommended to make use of
# atoml.api.ase_atoms_api.database_to_list
# Some information is expected to be attached to atoms objects.
# There are various ways of doing this, but the easiest is to call
AtoML_atoms = autogen_info(images)
# This is where checks should be made
# Instantiate the fingerprint generator for adsorbate structures.
fingerprinter = FeatureGenerator()
# All user methods under the fingerprinter accepts an atoms object and
# returns a vector.
functions = [fingerprinter.mean_chemisorbed_atoms,
fingerprinter.count_chemisorbed_fragment,
fingerprinter.count_ads_atoms,
fingerprinter.count_ads_bonds,
fingerprinter.ads_av,
fingerprinter.ads_sum,
fingerprinter.bulk,
fingerprinter.term,
fingerprinter.strain,
fingerprinter.mean_surf_ligands,
fingerprinter.mean_site,
fingerprinter.sum_site,
fingerprinter.dbid,
