Search Results for "gaussian 3"

...It supports the integration of arbitrary numeric types, including arbitrary-precision (BigFloat), and even the integration of arbitrary normed vector spaces. The package provides three basic functions: quadgk, gauss, and kronrod. quadgk performs the integration, gauss computes Gaussian quadrature points and weights for integrating over the interval [a, b], and kronrod computes Kronrod points, weights, and embedded Gaussian quadrature weights for integrating over [-1, 1].

PlotAndRoi allows to plot and compare all types of files acquire at AGLAE (PIXE, RBS, PIGE, IBIL, ...) . It can also fit one peak on all spectra quickly to do PIGE processing by doing simple rules of three method.

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...

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...

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...

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...

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...

A Java sotware for viewing 3D molecule structure and plotting 2D density map. The atomic positions (coordinates) are read from files for the CRYSTAL and GAUSSIAN programs. Supported files: 1. *.xyz (molecule cartesian coordinates file) 2. *.gjf (GAUSSIAN's input file) 3. *.out (CRYSTAL98&2k's scf or properties output file) 4. fort.25 (CRYSTAL98&2k's ECHG(Electronic Charge Density) outpit file with fort.25 format). Molecule's 3D operations: Left drag : free rotate Right drag : zoom Left drag + CTRL : rotate along X-axis Left drag + SHIF T: rotate along Y-axis Left drag + ALT : rotate along Z-axis Left click : select and deselect atom Right click : select and deselect atom and show selected atom's serial number Doubble click : show all serial numbers Doubble click + CTRL : show molecule's axes When a atom is selected, you can see the distance between the two atoms by moving the mouse over the second atom.

Stable Graphical Model Learning (StabLe) is an algorithm for learning the structure and parameters of stable graphical (SG) models from data. Stable random variables are motivated by the central limit theorem for densities with (potentially) unbounded variance and can be thought of as natural generalizations of the Gaussian distribution to skewed and heavy-tailed phenomenon. SG models are multi-variate stable distributions that represent Bayesian networks whose edges encode linear...

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.

JProGraM (PRObabilistic GRAphical Models in Java) is a statistical machine learning library. It supports statistical modeling and data analysis along three main directions: (1) probabilistic graphical models (Bayesian networks, Markov random fields, dependency networks, hybrid random fields); (2) parametric, semiparametric, and nonparametric density estimation (Gaussian models, nonparanormal estimators, Parzen windows, Nadaraya-Watson estimator); (3) generative models for random networks (small-world, scale-free, exponential random graphs, Fiedler random fields), subgraph sampling algorithms (random walk, snowball, etc.), and spectral decomposition.

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.

sigMan is a utility for the analysis of time-dependent signals, especially electropherogram/chromatogram data. It is no longer being actively updated or maintained by me (Nathan Cermak) as of January 2011, for lack of any users.

MolStart is a molecular structure viewer and editor in Java. MolStart reads xyz, PDB, tinker, car and Gaussian input files. MolStart also includes force field parameters for protein and DNA atomic typing to add Hydrogen atoms.

Pattern recognition system written in Java. Provide statistical informations about satellite and medical imagery; and also recognize symbols in a gaussian blur.

SpamGAME is a statistical spam filter based on the GA.M.E. (GAussian Mono-dimensional Environment) algorithm for Text Categorization. It is written in Python and it should run on all platform having a Python interpreter.