Felix Faber,
Alexander Lindmaa,
O. Anatole Von Lilienfeld,
Rickard Armiento,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).