Fig. 5: A sample of convex hull diagrams produced by PRAPs for CHfTa.
From: Machine learned interatomic potentials for ternary carbides trained on the AFLOW database
Structures within 60 meV/atom of the AFLOW-derived convex hull (top left), as well as the PRAPs procedure at an MTP level of 22 for the CHfTa system. Structures are colored (see color bar) according to the distances from the hull obtained after relaxing with the robust potential (RR), prediction of the enthalpies of the RR structures with the accurate potential (AP-RR) and relaxing the RR structures with the accurate potential (AR-RR). Black dots are on the hull, and purple dots are within 1 meV/atom of the hull. In contrast to the plots shown in Fig. 3, the data illustrated here has not undergone further DFT relaxations.
