Visualization of wavefunctions calculated by VASP
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 softwares. 读入VASP计算得到的PROCAR和CONTCAR文件，输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件（如Molekel、Chemcraft、Gabedit、Molden和JMol等）读取，进而绘制和观看体系的分子轨道。有些软件还能导出 cube文件（如Chemcraft和Molden等），从而又能被很多支持cube格式文件的可视化软件所识别。
6Vertex is an Objective C/Cocoa application (and standard C functions) for computing and visualizing matrix models generated with the 6-vertex model for computing boundary shapes and phase transition shapes for differently weighted vertices.
A brief physics book to summerize the physics that the authors learned in U.S.A.
Quantum transport code based on Gaussian03/09
Atomistic NanoTransport (ANT) comprises a series of codes designed to compute electronic quantum transport with a broad range of applicability in nanoelectronics. ANT.Gaussian (or ANT.G for brevity) relies on the popular quantum chemistry code GAUSSIAN03/09 code with which interfaces in a seamless manner. Straightforwad use of ANT.G include the computation of the zero-bias conductance (or, alternatively, the electrical current under an applied bias voltage) of a variety of nanoscale systems such as molecular bridges or simply metallic atomic contacts as those created with scanning tunneling microscope or break junction techniques. The use of ANT.G may also be naturally extended to the computation of scanning tunneling spectroscopy and the simulation of scanning tunneling and electrostatic force microscopy.
Advanced numerical instruments: adaptive meshing, FE methods, solvers
Ani2D provides portable libraries for each step in the numerical solution of systems of PDEs with variable tensorial coefficients: (1) unstructured adaptive mesh generation, (2) metric-based mesh adaptation, (3) finite element discretization and interpolation, (4) algebraic solvers.
This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
The BeamFocus Refactoring software is designed to assist the X-ray beam line scientist to focus the mirror of the optic system. This mirror can be a KB system (Kirkpatrick-Baez mirror set-up) or a Toroid.
A computer assisted instruction (CAI) project from student at University Of Science, Malaysia. The topic of the project is Four Fundamental Forces In The Universe featuring an introductory level of exposure of the four fundamental forces.
Crystal parameter computations from XRD data
Crystal hack is a simulation program to predict h, k, l and d-spacing for cubic and HCP binary crystal system from XRD data (2-Theta diffraction angle and wavelength of X-rays).
Computation and Visualization environment
DataMelt (or "DMelt") is an environment for numeric computation, data analysis, computational statistics, and data visualization. This Java multiplatform program is integrated with a number of scripting languages: Jython (Python), Groovy, JRuby, BeanShell. DMelt can be used to plot functions and data in 2D and 3D, perform statistical tests, data mining, numeric computations, function minimization, linear algebra, solving systems of linear and differential equations. Linear, non-linear and symbolic regression are also available. Neural networks and various data-manipulation methods are integrated using powerful Java API. Elements of symbolic computations using Octave/Matlab scripting are supported.
This project contains several libraries written in Fortan 77, Matlab and C++, pertinent to computational fluid dynamics, boundary element methods, finite and spectral element methods, numerical methods, and C++ programming in science and engineering.
Eiger is an electromagnetic software for frequency domain analysis. It consists of physics models for 2D and 3D electromagnetic scattering, radiation, and penetration problems. It contains Green's functions for periodic and layer medium.
An analytical generalized Born model to calculate electrostatic solvation energy that accurately reproduces the linearized Poisson-Boltzmann equation. More about this method is explained in J. Phys. Chem. B, 111, 3055-3061 (2007).
Scanning Probe Microscopy Controller and Data Visualization Software
GXSM -- Gnome X Scanning Microscopy: A multi-channel image and vector-probe data acquisition and visualization system designed for SPM techniques (STM,AFM..), but also SPA-LEED/LEED/LEEM data analysis. A plug-in interface allows any user add-on data-processing and special hardware and instrument support. Latest: NC-AFM simulation support via math-plugin. Based on several hardware options it supports a commercially available DSP hardware and provided also Open Source Code for all the low level signal processing tasks and instrument controls in a most flexible and adaptable manner. All latest software is available via CVS only or Live Demo/Install CD: http://www.ventiotec.de/linux/GXSM-Linux.iso
Geolog C & TCL Overpressure calculation and Lithology filtering scripts for Geolog by Anthony Miller as used on Scott Pickford projects.
GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.
Scanning probe microscopy data visualisation and analysis
A data visualization and processing tool for scanning probe microscopy (SPM, i.e. AFM, STM, MFM, SNOM/NSOM, ...) and profilometry data, useful also for general image and 2D data analysis.
Water & steam properties Java library
Steam tables for industrial use according to the international standard for the properties of water and steam, the IAPWS-IF97 formulation and the international standards for transport and other properties. Hummeling Engineering BV develops engineering software in the fields of thermodynamics, mechanics, hydrodynamics, and digital signal processing.
Kalkulator converts different physical values.
The Kalkulator-Project tries to implement functions to convert physical values with a easy-to-use GUI.
This program handles lights using the parallel port
A highly flexible 3D flocking boids simulator, conceived as a tool for
This project concerns the design and implementation of an open-source flocking boids simulator, designed as a tool to analyze and characterize flock-like collective emerging behaviors. Each boid is conceived as an active agent and modelled by a point-mass approximation. Boid movements in a 3D space are guided by a set of elementary steering behaviors, each implemented as a force acting on the boid's point mass. Each boid is affected by interactions with both the environment and other boids. The set of considered behaviors are inspired by the well-known approach introduced in 1987 by C. W. Reynolds. The simulator delivers a 3D visual interface and provides as an output file all the instantaneous microscopic information related to each boid (positions and velocities over time), allowing in this way subsequent analysis, such as searching for synthetic and higher-level descriptions of collective behaviors, relying for instance on global network and meta-structural properties.
Mechanical Properties Modules in C and TCL integrated for Geolog. This code was written for the Paradigm Geolog package (C"Loglan"/TCL). Though designed for Geolog they aren't part of it or owned by Paradigm. Feel free to do what you like with them.
An atomic or molecular electronic properties computational package
THE NEW, 11/7/2013 VERSION OF MOLCRUNCH IS HERE Molcrunch is an atomic or molecular electronic properties computational package. It provides Gaussian and Slater orbital support for SCF, MCSCF, and orthogonal or nonorthogonal orbital CI calculations. Its most sophisticated feature is a configuration manipulation CI package that provides symmetry filtering, orbital occupation selection, and a choice of many other wave function and/or basis characteristics. The symmetry filtering includes the ability to deal directly with certain non-Abelian groups as well as all Abelian groups. Linear systems can be treated exactly within the full continuous D-infinity-h or C-infinity-v groups. The package is completely modular, allowing control over ordering of most steps within the limitations imposed by the theory. Flow is controled completely by tcsh shell scripts, many of which are provided in the package. Users may devise their own scripts, of course.
The project offers support for NTC thermistor calculations. The Steinhart-Hart equation is a mathematical model for these thermistors. Software to calculate the coefficients based on temp-resistance tables and functions allowing conversion are provided.
One-dimensional semiconductor device simulator. Developed since 1982, it is widely regarded as the industry standard simulator for the photovoltaic (solar cell) industry.