ASE interface

PiNN provides a PiNN_calc class to interface with ASE.

A calculator can be created from a model as simple as:

from pinn.models import potential_model
from pinn.calculator import PiNN_calc
calc = PiNN_calc(potential_modle('/path/to/model/'))
calc.calculate(atoms)

The implemented properties of the calculator depend on the prediciton returns of model_fn. For example: energy, forces and stress (with PBC) calculations are implemented for the potential model; partial charge and dipole calculations are implemented for the dipole model.

The calculator can then be used in ASE optimizers and molecular dynamics engines. Note that the calculator will try to use the same predictor (a generator given by estimator.predict) whenever possible, so as to avoid the expensive reconstruction of the computation graph. However, the graph will be reconstructed if the pbc condition of the input Atoms is changed. Also, the predictor must be reset if it is interupted for some reasons.