pyiron_contrib.atomistics.mlip.potential module

Convenience class to handle fitted MTPs.

class pyiron_contrib.atomistics.mlip.potential.MtpPotential(filename=None, table_name='potential')

Bases: object

Representation of a fitted MTP.

Potentials may be loaded from a file when initializing

>>> pot = MtpPotential("some/path")

or later with :method:`.load()`

>>> pot = MtpPotential()
>>> pot.load("another/path")

This class exports the fitted radial basis and the moment coefficients

>>> pot.moment_coefficients
array([...])
>>> pot.radial_basis[0]
Chebyshev([...], domain=(...), window=(...))

from_hdf(hdf, group_name=None)

load(filename)

property moment_coefficients

expansion coefficients for moment tensor contractions

Type

array of floats

property radial_basis

radial basis functions used to compute the moment tensors

Type

list of numpy polynomials

to_hdf(hdf, group_name=None)

write(filename)

Write potential to a text file readable by mlp.

Parameters

filename (str) – file path