atomistics.workflows.evcurve.helper.fit_ev_curve

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atomistics.workflows.evcurve.helper.fit_ev_curve#

atomistics.workflows.evcurve.helper.fit_ev_curve(volume_lst: ndarray, energy_lst: ndarray, fit_type: str, fit_order: int) → dict[source]#

Fit an energy-volume curve using the given volume and energy arrays.

Parameters:

  • volume_lst (np.ndarray) – The array of volume values.

  • energy_lst (np.ndarray) – The array of energy values.

  • fit_type (str) – The type of fit to perform. Can be ‘polynomial’ or ‘birch_murnaghan’.

  • fit_order (int) – The order of the polynomial fit. Only applicable if fit_type is ‘polynomial’.

Returns:

The fitted energy-volume curve.

Return type:

dict

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