calculator

This is summary documentation for hippynn.interfaces.ase_interface.calculator module. Click here for full documentation.

Links to Full Documentation:

Functions

calculator_from_model(model, **kwargs)	Attempt to find the energy and charge nodes automatically.
pass_to_pytorch(fn_name)
setup_ASE_graph(energy[, charges, ...])

Classes

HippynnCalculator(*args, **kwargs)	ASE calculator based on hippynn graphs.
PBCHandle(*nodes)