Search Results for "crystal"
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Showing 22 open source projects for "crystal"
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Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.
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Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"
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Jmol
An interactive viewer for three-dimensional chemical structures.
...Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other quantum chemistry programs. Files can be transferred directly from several databases, including RCSB, EDS, NCI, PubChem, and MaterialsProject. Multiple files can be loaded and compared. A rich scripting language and a well-developed web API allow easy customization of the user interface. ... -
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http://loto.sourceforge.net/ hosts 4 projects of free software related to materials science and physics. They are loto, feram, compasses and xtalgrowth.
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Hydrogen Bond Analysis Tool (HBAT)
HBAT 2 is migrated from PERL to Python.
...Latest Documentation: https://hbat.abhishek-tiwari.com/ Web Server Version: http://hbat-web.abhishek-tiwari.com Latest Github Release: http://github.com/abhishektiwari/hbat Citation: Tiwari, A., & Panigrahi, S. K. (2007). HBAT: A Complete Package for Analysing Strong and Weak Hydrogen Bonds in Macromolecular Crystal Structures. In Silico Biology, 7(6). https://doi.org/10.3233/ISI-2007-00337 -
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XRD CUBIC
Simulate crystal cell length (a), Miller indices {h, k, l}, d-spacing
This is a basic computer program (coded in Python) to simulate possible unit crystal cell length (a), Miller indices - {h, k, l} and interplanar spacing (d) for cubic crystals from observed (experimental) X-ray diffraction (XRD) angle, 2-theta. It can simulate all these possible crystal lattice parameters for cubic crystal systems between the given 2–theta values within the range of specified cell length (a) limits. 1. -
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Crystalsim - XRD hkl simulation
X-ray diffraction (XRD) analysis for hkl simulation of any crystal.
Crystalsim is a simple freeware program with a neat graphical user interface for X-ray diffraction (XRD) data analysis . It can simulates all possible {hkl} planes data for the selected crystal. Crystallographic Information File (.cif) can also be used. Analyze both powder diffraction and single crystal data . Indexed at International Union of Crystallography (IUCR). Crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma can also be entered manually. ... -
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CASUP
Cellular Automata library for SUPercomputers (CASUP)
...It can be used in materials science (microstructure evolution, grain coarsening, fracture etc.), physics (Ising magnetisation) and for many other CA. If you use the library, please reference it as: A. Shterenlikht, L. Margetts, Three-dimensional cellular automata modelling of cleavage propagation across crystal boundaries in polycrystalline microstructures, Proc. Roy. Soc. A 471:20150039, DOI: http://dx.doi.org/10.1098/rspa.2015.0039. CASUP can be linked with FE (e.g. MPI FE library ParaFEM, http://parafem.org.uk) for a multi-scale multi-physics CA-FE framework. CASUP extensively uses Fortran 2008 and 2018 coarrays, as well as MPI, OpenMP and do concurrent. ... -
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LaueTools
open source python packages for X-ray MicroLaue Diffraction analysis
LaueTools is an open-source project for white beam Laue x-ray microdiffraction data analysis including tools in image processing, peaks searching & indexing, crystal structure solving (orientation & strain) and data & grain mapping visualisation. Python 3 Code and new features are now at: https://gitlab.esrf.fr/micha/lauetools -
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This is an implementation of post-process phonon analyzer, which calculates crystal phonon properties from input information calculated by external codes, e.g., first-principles calculation code.
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Spglib is a C-library written for finding crystal symmetry. Symmetry operation, space group, etc, can be obtained using this symmetry finder. It is easy to include this library to your code. For more information, See, http://spglib.sourceforge.net/
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flow visualization toolbox
matlab 2D image processing GUI toolbox for flow visualization
A general flow visualization Matlab toolbox for image processing of some common planar/surface visualization techniques from PLIF (Planar laser induce fluorescence) for tracer distribution, BOS (background oriented Schlieren) for density, TSLC (Temperature sensitive liquid crystal) for thermal and PSP (Pressure sensitive paint) pressure distribution measurement. This work is part of author's PhD study, under Dr S. Zhong @ the University of Manchester's supervision, guidance and support. Both GUI and command line interface are provided for newbie and advanced user. Image can be processed into contour image, matlab mat and tecplot data. ... -
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ThermV
Comprehensive thermal analysis software package
...It offers new algorithm for concurrent peak deconvolution at different heating rates and provides full kinetic analysis of these data, including isoconversional methods for Ea, determination of reaction model and full kinetic triplet, Avrami coefficients, and dimensionality of crystal growth for reactions in the solid state. The project is currently in alpha stage, where individual modules will be provided for data analysis. The modules for peak deconvolution, peak profile analysis and determination of Ea and lnA will be provided first. Full GUI will be provided in beta stage. Due to computational limitations, the code is partly programmed in Python and partly in R. ... -
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The Orientation Library is a collection of routines for rotation/orientation manipulation. It ranges from general tools to others for crystal orientations. It is written in C and is well-documented. An interactive program enables to run the routines.
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pyCRYS
X-ray spectrometer designer
This program allows to design a x-ray spectrometer. A particular aspect is the large options of crystal shape. The source, crystal and detector are freely positionnable in 3D space (allowing to check the effect of misalignment) -
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Pyanpha
A python program to use multiwavelength anomalous surface diffraction
pyanpha is a shell-based program, which applies the multi-wavelength anomalous diffraction technique to Surface Diffraction. It enables one to calculate the phases of the structure factors of crystal truncation rods when anomalous scatterers are present in the thin film. Functionality extends to standalone simulations. It was coined pyanpha which is an acronym for PYthon ANomalous PHAsing and it is written in python. -
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fropho calculates phonon properties in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required as input information. fropho is going to be replaced by phonopy.sourceforge.net.
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An easy way for single crystal structure analysis. Graphical software for single crystal structure refinement. CRYSTALBUILDER uses SHELXL-97 software for the refinement and makes directly possible the molecular structure visualization.
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BZbyte reports is a fully web based reporting solution created to provide a commercial quality cross platform professional open source alternative to expensive reporting packages such as Crystal Reports(tm), and others. Visit: http://www.bzbyte.com
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AGISim is a framework for the creation of virtual worlds for artificial intelligence research, allowing AI and human controlled agents to interact in realtime within sensory-rich contexts. AGISim is built on the Crystal Space 3D game engine.
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Crystal Math is a symbolic math suite. While it can be used as a simple calculator, it also has a powerful equation based subsystem which lends itself well to such task as symbolic differentiation. Developers Needed!
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