BELLO: A post-processing tool for the local-order analysis of disordered systems

The characterization of the atomic structure of disordered systems, such as amorphous, glasses and (bio)molecule in solution, is a fundamental step for most theoretical investigations. The properties of short-and medium-range local order structures are responsible for the electronic, optical and transport properties of these systems. Here, we present the BELLO open source code, a post-processing script-tool created for the automatic analysis and extraction of structural characteristics of disordered and amorphous systems. BELLO is agnostic to the code that generated single configurations or trajectories, it provides an intuitive access through a graphical user interface (GUI), and it requires minimal computational resources. Its capabilities include the calculation of the order parameter q, the folded structure identification, and statistical analysis tools such as atomic coordination number and pair/angle-distribution functions. The working principles of the code are described and tested on ab initio molecular dynamics trajectories of amorphous chalcogenides.

Automated summary

The BELLO open source code is described in this paper, which is a post-processing script-tool for the analysis and extraction of structural characteristics of disordered and amorphous systems. It provides an intuitive interface, requires minimal computational resources, and offers functions such as calculation of order parameter, identification of folded structures, and statistical analysis.