Published April 13, 2022 | Version v1
Dataset Open

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

  • 1. INTERMECH, University of Modena and Reggio Emilia, Via Pietro Vivarelli 10, Modena, Italy
  • 2. CNR NANO, Via Campi 213, Modena, Italy
  • 3. AMAT - Applied Materials Italia, Via Meuccio Ruini 74L, Reggio Emilia, Italy

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Description

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 , 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. The code is also on the GitHub repository https://github.com/behnood-dianat/BELLO

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References

Journal reference
B. Dianat, F. Tavanti, A. Padovani, L. Larcher, A. Calzolari, Computational Materials Science, 209,111381 (2022), doi: 10.1016/j.commatsci.2022.111381