In addition to evaluating the MAE in ! Q , it is also important to validate how well the ML-EFG model predicts the orientation of the 7 Li EFG tensors. Besides magnitude (C Q ) and shape (⌘), the hACF ! Q i is a sensitive measure of the orientation of one tensor at a time t m relative to another at t 0 . We use the unit quaternion q to uniquely define the orientation of each tensor . The unit quaternion is a superior metric for determining orientation over Euler angles, as it is independent of the choice of reference system. Therefore, in Figure , we show the cumulative distribution function (CDF) of the scalar product between the DFT calculated and ML-EFG predicted quaternions, q DFT • q ML . A scalar product of 1 indicates perfect alignment, and from Figure , we see that around 75% of the predicted EFG tensors are wellaligned with their DFT reference (q DFT • q ML 0.9). This is an important factor as it will reduce the noise in the hACF ! Q i, Equation 4.