soap_loop.Scorer() — create a new scorer to evaluate SOAP-Loop energies

Scorer(library='$LIB/soap_loop.hdf5', group=physical.xy_distance)

This creates a new class to be used for assessing or scoring models with SOAP-Loop.

For assessing models (i.e., a one-time score for each model after optimization is complete), simply assign an instance of this class to automodel.assess_methods or loopmodel.loop_assess_methods (see Section 2.3.3 for an example). For manual assessment, see selection.assess().

To use for scoring, you must add an instance of this class to the relevant energy_data.energy_terms list, in the same way as for user-defined energy terms (see Section 7.1.3). (Note that the default value of 4.0 for energy_data.contact_shell is too small to be used with SOAP scores. Set it to the undefined value (-999) to be sure not to discard SOAP statistics for longer distances.)

library is the name of the SOAP-Loop library. This library is not included with the MODELLER distribution due to size (it is roughly 500MB) but can be downloaded from the SOAP web site.

SOAP-Loop is an orientation-dependent potential. It can only reliably be used for scoring (not optimization) as its first derivatives are zero.