atomistics.workflows.evcurve.fit

Functions

fit_equation_of_state(volume_lst, ...)	Fit the equation of state to the given volume and energy data.
fit_leastsq(p0, datax, datay[, fittype])	Least square fit
fit_leastsq_eos(volume_lst, energy_lst[, ...])	Internal helper function for the least square fit
fit_polynomial(volume_lst, energy_lst, fit_order)	Fit a polynomial to the given volume and energy data.
fitfunction(parameters, vol[, fittype])	Fit the energy volume curve
get_energy_volume_curve_fit([volume_lst, ...])	Create an instance of EnergyVolumeFit class with the given volume and energy lists.
get_error(x_lst, y_lst, p_fit)	Calculate the mean squared error between the observed and predicted values.
interpolate_energy(fit_dict, volumes)	Interpolate the energy values for given volumes using the fit_dict.

Classes

EnergyVolumeFit([volume_lst, energy_lst])

Fit energy volume curves