The data are publicly available for further investigation. Our final model was proven to be effective in predicting C Q for 4, 5 and 6 coordinated Al sites with R 2 = 0.98 and RMSE = 0.61MHz. This accuracy is comparable with the accuracy of DFT calculation against experiment (RMSE = 0.70MHz for VASP), thus making this machine learning method a fast and lightweight complement to DFT calculations.