schnetpack_interface

Full Documentation for hippynn.interfaces.schnetpack_interface package. Click here for a summary page.

Interface to use schnetpack networks with hippynn.

Note: Only open boundary conditions are supported for now.

class SchNetNode(name, parents, module='auto', module_kwargs=None)

Bases: AutoKw, Network, SingleNode

class SchNetWrapper(schnet)

Bases: Module

forward(z_arr, r_arr, nonblank)

Wrap a call into the underlying schnet, which uses dictionaries. :param z_arr: :param r_arr: :param nonblank: :return:

create_schnetpack_inputs(z_arr, r_arr, nonblank)