Behnood Dianat^1,2*, Francesco Tavanti^2*, Andrea Padovani^3*, Luca Larcher^3*, Arrigo Calzolari^2*

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

* Corresponding authors emails: behnood.dianat@unimore.it, francesco.tavanti@nano.cnr.it, andrea.padovani@unimore.it, Luca_Larcher@amat.com, arrigo.calzolari@nano.cnr.it

DOI10.24435/materialscloud:9m-en [version v1]

Publication date: Apr 13, 2022

How to cite this record

Behnood Dianat, Francesco Tavanti, Andrea Padovani, Luca Larcher, Arrigo Calzolari, BELLO: A post-processing tool for the local-order analysis of disordered systems, Materials Cloud Archive 2022.52 (2022), doi: 10.24435/materialscloud:9m-en.

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

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:0e91259c0174f96f231b31921221e768	1.1 KiB	Readme with installing and using instructions for BELLO
BELLO-BELLO_GUI.zip MD5md5:100b09d9dad28e75ad0471d1f646c18e	159.8 KiB	Folder containing the main code and the auxiliary codes for BELLO

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Intersect amorphous disorder software order molecular dynamics