`fitlj.fit_model`

Module Contents

Fit a Lennard-Jones interatomic potenitial model using a series of molecular configurations retrieved from as ASE database.

class fitlj.fit_model.FitModel(database=None, lennard_jones_parameters=None)[source]

Fit a Lennard-Jones interatomic potenitial model using a series of molecular configurations retrieved from as ASE database.

Parameters

database (str) – file containing the ASE database.
lennard_jones_parameters (float) – values of the initial guesses of the Lennard Lones parameters [epsilon, sigma].

Returns

A list with the fitted Lennard Jones parameters epsilong and sigma.

Return type

str

Example:

>>> # Fit a Lennard-Jones model
>>> from fitlj.fit_model import FitModel
>>> FitModel(database=database, lennard_jones_parameters=[0.01,3.0])

lennard_jones_model(self, lennard_jones_parameters)[source]: Predict energy using the Lennard Jones model.

objective_function(self, lennard_jones_parameters)[source]: Objective function to optimize Lennard Jones Parameters

fit_lennard_jones_model(self)[source]: Fit a Lennard-Jones model using configurations from an ASE database