Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adyu_v3_0.tar.gz(8646 Kbytes)|
|Manuscript Title: A Tool for Pattern Information Extraction and Defect Quantification from Crystal Structures|
|Authors: Erhan Okuyan, Erkan Okuyan|
|Program title: BilKristal 3.0|
|Catalogue identifier: ADYU_v3_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 187(2015)266|
|Programming language: C, C++, Microsoft .NET Framework 2.0 and OpenGL Libraries.|
|Computer: Personal Computers with Windows operating system.|
|Operating system: Windows XP or higher.|
|RAM: 20-60 Megabytes.|
|Keywords: Crystal, Crystallography, Chemistry, Material science, Pattern recognition, Primitive vectors, Basis vectors, Space group, Symmetry.|
|PACS: 61.50.Ah, 61.68.+n, 07.05.Wr, 07.05.Rm, 61.66.-f..|
External routines: Microsoft .NET Framework 2.0. For the visualization tool, graphics card driver should also support OpenGL.
Does the new version supersede the previous version?: Yes
Nature of problem:
Determining the crystal structure parameters of a material is a very important issue in crystallography. Knowing the crystal structure parameters helps the understanding of the physical behavior of material. For complex structures, particularly for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be very hard.
The tool extracts crystal parameters such as primitive vectors, basis vectors and identifies the space group from atomic coordinates of crystal structures.
Reasons for new version:
Additional features, Compatibility issues with newer development environments, Performance optimizations, Minor bug corrections.
Summary of revisions:
Assumptions are explained in [1,2]. However, none of them can be considered as a restriction onto the complexity of the problem.
The tool was able to process input files with more than a million atoms in less than 20 seconds on a PC with an Athlon quad-core CPU at 3.2 GHz using the default parameter values.
|||Erhan Okuyan, Ugur Güdükbay, and Oguz Gülseren, Pattern Information Extraction from Crystal Structures, Computer Physics Communications, 176(2007)486.|
|||Erhan Okuyan and Ugur Güdükbay, BilKristal 2.0: A Tool for Pattern Information Extraction from Crystal Structures, Computer Physics Communications, 185(2014)442.|
|||Erhan Okuyan, Ugur Güdükbay, Ceyhun Bulutay, and Karl-Heinz Heinig, MaterialVis: Material Visualization Tool using Direct Volume and Surface Rendering Techniques, Journal of Molecular Graphics and Modelling, 50201450-60|
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