rms_dict

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rms_dict#

autoplex.data.common.utils.rms_dict(x_ref, x_pred)[source]#

Compute RMSE and standard deviation of predictions with reference data.

x_ref and x_pred should be of same shape.

Adapted and adjusted from libatoms GAP tutorial page https://libatoms.github.io/GAP/gap_fitting_tutorial.html#make-simple-plots-of-the-energies-and-forces-on-the-EMT-and-GAP-datas

Parameters:

  • ----------1· –

  • x_ref (np.ndarray.) – list of reference data.

  • x_pred (np.ndarray.) – list of prediction.

Returns:

Dict with RMSE and std deviation of predictions.

Return type:

dict

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