soap_pp.AtomScorer() — create a new scorer to evaluate SOAP-PP atomistic energies

AtomScorer(library='$LIB/soap_pp_atom.hdf5', group=physical.accessibility)

See soap_pp.PairScorer() for more details.

Note that this term can only be used for scoring (not optimization) as its first derivatives are zero.



Automatic builds 2017-07-19