BELLO: A post-processing tool for the local-order analysis of disordered systems
نویسندگان
چکیده
The characterization of the atomic structure disordered systems, such as amorphous, glasses and (bio)molecule in solution, is a fundamental step for most theoretical investigations. properties short- medium-range local order structures are responsible electronic, optical transport these systems. Here, we present BELLO open source code, post-processing script-tool created automatic analysis extraction structural characteristics amorphous agnostic to code that generated single configurations or trajectories, it provides an intuitive access through graphical user interface (GUI), requires minimal computational resources. Its capabilities include calculation parameter q , folded identification, statistical tools coordination number pair/angle-distribution functions. working principles described tested on ab initio molecular dynamics trajectories chalcogenides. • Characterization Statistical fold short-range order. User-friendly python with GUI.
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2022
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2022.111381