Search Results for "gaussian 3"
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Showing 10 open source projects for "gaussian 3"
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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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GrainSizeTools script
A Python script for estimating the grain size from thin sections
Homepage & docs: http://marcoalopez.github.io/GrainSizeTools/ GrainSizeTools is a free, open-source, cross-platform script written in Python that provides several tools for (1) estimating average grain size in polycrystalline materials, (2) characterizing the nature of the distribution of grain sizes (either from apparent distributions or approximating 3D grain size distributions via stereology), and estimating differential stress via paleopizometers. The script requires as the input the... -
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NLIGA
Open source Matlab code for nonlinear isogeometric analysis
A unified framework, NLIGA (Non-Linear Isogeometric Analysis), is developed for mainly solving two and three-dimensional nonlinear problems on the MATLAB platform by using isogeometric analysis (IGA). Nonlinear hyperelastic and elastoplastic materials are primarily considered at this stage. Newton-Raphson method is used to solve the nonlinear governing equations. A series of benchmark examples are performed to validate the procedures. The visualization procedures are also developed to... -
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VASPMO
Visualization of wavefunctions calculated by VASP (New release: v0.41)
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of... -
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CurvatureFilter
Curvature Filters are efficient solvers for Variational Models
These curvature filters were developed by Yuanhao Gong during his PhD studies. MC filter and TV filter are exactly the same as described in the paper. However, the GC filter is slightly modified. Please cite the following papers if you use a curvature filter in your work. Traditional solvers, such as gradient descent or Euler Lagrange Euqation, start at the total energy and use diffusion scheme to carry out the minimization. When the initial condition is the original image, the data fitting... -
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Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database.
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Simulates data from a gaussian/beta/piecewise-linear species response function on an environmental gradient, with different sampling (error) distributions. See "Cline (biology)" on wikipedia.org.
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A library for fast computation of Gauss transforms in multiple dimensions, using the Improved Fast Gauss Transform and Approximate Nearest Neighbor searching. This library is useful for efficient Kernel Density Estimation (KDE) using a Gaussian kernel.
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Pattern recognition system written in Java. Provide statistical informations about satellite and medical imagery; and also recognize symbols in a gaussian blur.
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Set of scripts based on gaussian optics, which allow you to analyze the image waist created from a gaussian beam, and quickly determine 1-lens and 2-lens mode matching configurations to match a beam waist to another waist size
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