Fig. 1: An overview of the DFT database. | npj Computational Materials

Fig. 1: An overview of the DFT database.

From: Complex Ga2O3 polymorphs explored by accurate and general-purpose machine-learning interatomic potentials

Fig. 1

The fractions of the configuration-type-specific atom numbers to the total number (108,411) of atoms in the database are shown in the central part of the donut chart. For different configuration types, representative structures are shown as examples. In the panels (i) and (ii), the colored polyhedra within the crystalline structures show the 4-fold (blue)/5-fold (purple)/6-fold (green) Ga sites. Note that the isolated Ga and O (not shown here) are also included in the database as the global references of potential energies.

Back to article page