Fig. 1: A comprehensive dataset of disordered Si structures.
From: Signatures of paracrystallinity in amorphous silicon from machine-learning-driven molecular dynamics
a Ball-and-stick rendering of representative structures from three categories, viz. continuous random network (CRN, left), paracrystalline (center), and polycrystalline (right). Polyhedral template matching was used to characterize atomic environments: blue indicates cubic-diamond-like environments (dia), orange indicates hexagonal-diamond-like (lon) ones, and white indicates atoms that do not fall within one of the defined categories (see Methods for details). b A map of similarity to diamond-type Si against the predicted excess free energy (see Section “Methods”). The marker sizes are proportional to the number of atoms in the respective structure. Stars indicate a selection of four structures of increasing paracrystallinity, labeled I to IV, further discussed in Fig. 2. A stacked histogram of the energies is shown on the right, using the same vertical axis. The distributions in (b) indicate that the dataset spans structures from CRN- to diamond-like, encompassing a smooth range from disorder to gradual order. Source data are provided in the Source Data file.
