MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials

Matthew C. Kuner, Aaron D. Kaplan, Kristin A. Persson +2

We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements, MP-ALOE was created usin…