schnetpack_interface

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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: AutoModule, Network, SingleNode

auto_module_class

alias of SchNetWrapper

index_state = 'Atoms'

input_names = ('species', 'positions', 'nonblank')

serialization_attributes = ('db_name', 'index_state', 'module_kwargs')

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)