Fig. 3: Convex hull diagrams of potentially new systems.
From: Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach
The Ehull dependencies via fraction of W substituted by a Nb, b Ta, and c Mo. The AFLOWLib-derived convex hulls (red dotted lines) and their refined/updated versions (red dash dotted lines) represent WB4.2—XB4.2 cross-sections of the corresponding 3D convex hulls. The DFT-derived energies are shown as crosses for the structures of the minimum dataset (light gray) and the second held-out test (dark gray). For the GNN-based model predictions, the energy ranges are given by the lowest and highest values for a certain W substitution.
