Search Results for "crystal"
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Showing 38 open source projects for "crystal"
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Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular...
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Jmol
An interactive viewer for three-dimensional chemical structures.
Over 1,000,000 page views per month. 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... -
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RadiaCode Spectrum Viewer
Plot and show data from RadiaCode spectrum files
You can see all important data from the XML files and plot it, including the crystal efficiency/energy compensated plot. This compensation is only correct for RadiaCode 101 to 103, not the 103G, since it uses a different crystal. It also includes a peak energy detection. Isotope detection and working with background spectra (show background/subtract background from foreground) is planned, but not included yet. Comes with PySide6 GUI, Light/Dark theme and a config file to customize the app... -
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Atomes
Analysis, visualization, edition of 3D atomistic models
Atomes is a Free (Open Source) cross-platform software licensed under the terms of the Affero GPL v3+ license. Atoms is a toolbox developed to analyze, to visualize and to create/edit three-dimensional atomistic models. Atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K Atomes is developed by Dr. Sébastien Le... -
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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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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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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. Enter wavelength of X-ray (in Angstroms) 2. Enter minimum... -
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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... -
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CASUP
Cellular Automata library for SUPercomputers (CASUP)
CASUP is a Cellular Automata (CA) library for HPC and supercomputers. 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... -
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htcontrol
controls high-temperature single-crystal XRD experiments using IPDSII
htcontrol is a software to control high-temperature single crystal XRD experiments on a STOE IPDS II or 2T diffractometer platform. A Manson SDP2210 power unit is needed as well as the ICP DAS I7019 data acquisition interface (amount of investment approx. 600 EUR). htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP/10 host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface. For details see: J. Appl... -
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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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TROPICS - Trajectory of Particle In a Crystal Simulator программный комплекс для моделирования траекторий движения быстрых заряженных частиц в осевых и плоскостных каналах кристалла под ОС Windows и Linux. Комплекс легко расширяется плагинами, может работать как в графическом режиме, так и в консольном для простого встраивания в другие программы. Комплекс обладает богатым количеством возможностей и настроек. Для построения графиков используется графическая библиотека MathGL (http...
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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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vecds - Visual Editor of Crystal Defects - A QT and OSG application for visualization of atom-embedded grids.
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tranci
Calculate electronic properties of transition metal atoms
Computational package to study transition metal atoms in surfaces, focusing on the effects of crystal field, spin orbit coupling and electronic interactions. Inputs are written in an user friendly interface, and creates a pdf and graphics with the results. -
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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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**(9 march 2016) this project is continued on github : http://jaapkroe.github.io/polypy ** Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.
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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... -
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MSL
http://dx.doi.org/10.1002/jcc.22968
MSL is a C++ library that enables the computational study of macromolecules. The MSL library is not a program (although some applications are distributed) but a tool for scientist to code their own molecular modeling methods. Philosophy The main goal is to create a set of tools that enable the computational study of macromolecules with relative ease at all levels, from simple operations (for example, load a PDB and measure a distance or edit a dihedral) to complex applications... -
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ThermV
Comprehensive thermal analysis software package
ThermV thermal analysis software package aims to provide the most sophisticated automatic analysis of thermal analysis data (TG/DTG, DTA and DSC). 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... -
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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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OpenLCDSim - Open Source LCD Simulator
Alpha Numeric Liquid Crystal Display simulator
Simulates dot matrix liquid crystal display control (LCD) modules based on popular chips, specially HD44780 LCD controller/driver