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


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Apr 13, 2022, 16:51:38", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
      {
        "checksum": "md5:0e91259c0174f96f231b31921221e768", 
        "key": "README.txt", 
        "size": 1133, 
        "description": "Readme with installing and using instructions for BELLO"
      }, 
      {
        "checksum": "md5:100b09d9dad28e75ad0471d1f646c18e", 
        "key": "BELLO-BELLO_GUI.zip", 
        "size": 163630, 
        "description": "Folder containing the main code and the auxiliary codes for BELLO"
      }
    ], 
    "mcid": "2022.52", 
    "keywords": [
      "Intersect", 
      "amorphous", 
      "disorder", 
      "software", 
      "order", 
      "molecular dynamics"
    ], 
    "contributors": [
      {
        "givennames": "Behnood", 
        "email": "behnood.dianat@unimore.it", 
        "familyname": "Dianat", 
        "affiliations": [
          "INTERMECH, University of Modena and Reggio Emilia, Via Pietro Vivarelli 10, Modena, Italy", 
          "CNR NANO, Via Campi 213, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Francesco", 
        "email": "francesco.tavanti@nano.cnr.it", 
        "familyname": "Tavanti", 
        "affiliations": [
          "CNR NANO, Via Campi 213, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Andrea", 
        "email": "andrea.padovani@unimore.it", 
        "familyname": "Padovani", 
        "affiliations": [
          "AMAT - Applied Materials Italia, Via Meuccio Ruini 74L, Reggio Emilia, Italy"
        ]
      }, 
      {
        "givennames": "Luca", 
        "email": "Luca_Larcher@amat.com", 
        "familyname": "Larcher", 
        "affiliations": [
          "AMAT - Applied Materials Italia, Via Meuccio Ruini 74L, Reggio Emilia, Italy"
        ]
      }, 
      {
        "givennames": "Arrigo", 
        "email": "arrigo.calzolari@nano.cnr.it", 
        "familyname": "Calzolari", 
        "affiliations": [
          "CNR NANO, Via Campi 213, Modena, Italy"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:9m-en", 
    "title": "BELLO: A post-processing tool for the local-order analysis of disordered systems", 
    "id": "1317", 
    "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.\n\nThe code is also on the GitHub repository\nhttps://github.com/behnood-dianat/BELLO", 
    "owner": 650, 
    "_oai": {
      "id": "oai:materialscloud.org:1317"
    }, 
    "conceptrecid": "1316", 
    "references": [
      {
        "doi": "https://doi.org/10.1016/j.commatsci.2022.111381", 
        "citation": "B. Dianat, F. Tavanti, A. Padovani, L. Larcher, A. Calzolari, Computational Materials Science, 209,111381 (2022)", 
        "type": "Journal reference"
      }
    ]
  }, 
  "updated": "2022-04-13T14:51:38.297731+00:00", 
  "revision": 5, 
  "id": "1317", 
  "created": "2022-04-11T12:19:19.962803+00:00"
}