CrystalExplorer
{{short description|Crystal structure analysis software}}
{{Use dmy dates|date=September 2020}}
{{Infobox software
| name = CrystalExplorer
| title = CrystalExplorer
| logo =
| logo caption = CrystalExplorer
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| screenshot = CE17.jpg
| caption = Screenshot of generated Hirshfeld surface in CrystalExplorer17
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| author = D Jayatilaka and MA Spackman
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| released = {{Start date and age|2007}}
| discontinued =
| latest release version = CrystalExplorer 21
| latest release date = {{Start date and age|2021 }}
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| operating system = Windows 10/11 (64 bit),
Ubuntu 20.04 LTS,
MacOS 10.13+
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| license = free-of-charge (Conditions applicable)
| website = {{URL|https://crystalexplorer.net/}}
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CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with *.cif file format.{{cite web |title=CrystalExplorer Main Page |url=https://crystalexplorer.scb.uwa.edu.au/wiki/index.php/Main_Page |website=crystalexplorer.scb.uwa.edu.au |access-date=31 August 2020 |archive-date=7 March 2020 |archive-url=https://web.archive.org/web/20200307141005/https://crystalexplorer.scb.uwa.edu.au/wiki/index.php/Main_Page |url-status=dead }}
CE is helpful to investigate different areas of solid-state chemistry such as Hirshfeld surface analysis, intermolecular interactions, polymorphism, effect of pressure and temperature on crystal structure, single-crystal to single-crystal reactions, analyzing the voids present in crystal, and structure-property relationships.{{cite journal |title=Hirshfeld surface analysis |journal=CrystEngComm |date=21 November 2008 |volume=11 |page=19 |doi=10.1039/B818330A |url=https://pubs.rsc.org/ko/content/articlehtml/2009/ce/b818330a#cit14|last1=Spackman |first1=Mark A. |last2=Jayatilaka |first2=Dylan |url-access=subscription }}
The graphical interface of CE towards the 3D crystal structure visualization aids in drawing the crystal structure with or without Hirshfeld surface.{{Cite journal|last1=Mackenzie|first1=Campbell F.|last2=Spackman|first2=Peter R.|last3=Jayatilaka|first3=Dylan|last4=Spackman|first4=Mark A.|date=2017-07-04|title=CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems|journal=IUCrJ|volume=4|issue=Pt 5|pages=575–587|doi=10.1107/S205225251700848X|issn=2052-2525|pmc=5600021|pmid=28932404}}
History
CrystalExplorer launched as a graphical user interface which facilitates the visualization of interactions in molecular crystal structures. In 2006, M. A. Spackman's student Dylan Jayatilaka and coworkers presented a paper about their new crystallographic software in the occasion of 23rd European Crystallographic Meeting (ECM23) conducted in Leuven.{{cite journal |title=CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals |journal=Acta Crystallogr. |date=2006 |volume=A62 |page=s90 |url=http://scripts.iucr.org/cgi-bin/paper?S0108767306098199}} This software was designed by School of Biomedical and Chemical Sciences, University of Western Australia, Nedlands 6009, Australia. From 2006 onward researchers started citing the program in their research papers.{{Cite web|url=https://scholar.google.com/scholar?q=CrystalExplorer+&hl=en&as_sdt=0,5|title=Google Scholar|website=scholar.google.com}}
CrystalExplorer 2.1 designed for Mac OS X, Windows and Linux platforms for the analysis of crystal structures and can be used to investigate many areas of solid-state chemistry such as studying intermolecular interactions, polymorphism, the effects of pressure and temperature on crystal structures, single-crystal to single-crystal reactions, analyzing crystal voids, structure-property relationships,{{cite web |title=CrystalExplorer 2.1 - CrystalExplorer is a fully-featured molecular crystal visualization tool |url=https://crystalexplorer.software.informer.com/2.1/ |website=software.informer.com |publisher=software.informer.com}} isostructural compounds,{{cite journal |last1=Arunkumar |first1=Chellaiah |title=Quantitative crystal structure analysis of fluorinated porphyrins |journal=Journal of Fluorine Chemistry |date=13 Apr 2014 |volume=163 |pages=16–22 |doi=10.1016/j.jfluchem.2014.04.002 |url=https://www.sciencedirect.com/science/article/abs/pii/S0022113914000931|url-access=subscription }} and calculate intermolecular interaction energies.{{cite journal |last1=Spackman |first1=P. R. |last2=Spackman |first2=M. A. |title=CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals |journal=J. Appl. Crystallogr. |date=18 Mar 2021 |volume=54 |issue=3 |pages=1006–1011 |doi=10.1107/S1600576721002910 |pmid=34188619 |pmc=8202033 |url=https://scripts.iucr.org/cgi-bin/paper?S1600576721002910}}
Currently in 2020 September, there are more than 2000 research papers that cite CrystalExplorer software as per google scholar analysis.
Licence
CrystalExplorer17 is licensed free-of-charges under conditions, such as not using the free version of CrystalExplorer to conduct commercial or confidential research, or research that is not likely to be published in a peer-reviewed journal.{{Cite web|url=https://crystalexplorer.scb.uwa.edu.au/licence.html|title=CrystalExplorer - Licensing|website=crystalexplorer.scb.uwa.edu.au|access-date=31 August 2020|archive-date=7 March 2020|archive-url=https://web.archive.org/web/20200307132543/https://crystalexplorer.scb.uwa.edu.au/licence.html|url-status=dead}}
See also
References
{{Reflist}}
External links
- {{Official website|https://crystalexplorer.scb.uwa.edu.au/index.html/}}
{{Chemistry software}}
Category:Computational chemistry software