atomistic.Response

class atomistic.Response(*args: Any, **kwargs: Any)

Compute different response properties by taking derivatives of an energy model. See [1] for details.

Parameters:

• energy_key (str) – key indicating the energy property used for response calculations.

• response_properties (list(str)) – List of requested response properties.

• map_properties (dict(str,str)) – Dictionary for mapping property names. The keys are the names as computed by the response layer (default schnetpack.properties), the values the new names.

References:

[1]

Gastegger, Schütt, Müller: Machine learning of solvent effects on molecular spectra and reactions. Chemical Science, 12(34), 11473-11483. 2021.