spainn.SPAINN

Attributes for Properties

Properties per electronic state

Fundamental properties that stem directly from a single electronic states (\(j\)) and are intrinsic to that state without any interaction.

spainn.SPAINN.energy

label of energies

spainn.SPAINN.forces

label for forces

Properties per coupling of states

Properties that emerge from the coupling or interaction of two electronic states.

spainn.SPAINN.nacs

label for nonadiabatic couplings

spainn.SPAINN.smooth_nacs

label for smoothed nonadiabatic couplings

spainn.SPAINN.dipoles

label for dipoles

spainn.SPAINN.socs

label for spin-orbit couplings

Statistics for Properties

The spainn.SPAINN class is not only used to initialize the default property names, but further to perform statistical analysis of the training and validation data. For further details on the statistics module for multiple electronic states refer to spainn_multidatamodule.

spainn.SPAINN.get_stats

Statistics of multiple electronic states.