MGI Catalogs: Recent submissions
Now showing items 21-40 of 72
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Poseidon
A concurrent multi-scale simulation program using molecular dynamic simulation and density functional theory calculation. Research version is available to CAVS (Mississippi State University) researchers only. -
DYNAMO
DYNAMO is commonly used for MEAM (modified embedded atom method) interatomic potential generation. Alternative to LAMMPS. -
MSU ISV Plasticity-Damage Model
"The Mississippi State University Internal State Variable (ISV) plasticity-damage model (DMG) production version 1.0 is being released along with its model calibration tool (DMGfit). The model equations and material model ... -
ATK
Atomistix ToolKit (ATK) is a software package that offers unique capabilities for simulating nanostructures on the atomic scale. Users can work with either the Virtual NanoLab GUI or using Python scripts. -
Visco Plastic Self-Consistent (VPSC)
The Visco-Plastic Self-Consistent code computes stress-strain data for various loading conditions for polycrystalline samples with specified slip behavior and orientations. Individual grains are treated as being immersed ... -
Thermo-Calc
Thermo-Calc Software performs thermodynamic calculations including: stable and meta-stable heterogeneous phase equilibria, amounts of phases and their compositions, thermochemical data such as enthalpies, heat capacity and ... -
iPython
IPython is a notebook-based interface to interactive computing, including powerful shells, a browser-based notebook interface with support for code, rich text, mathematical expressions, inline plots, and other rich media, ... -
SciPy
SciPy is a Python-based ecosystem of open-source software for mathematics, science, and engineering. Core packages include NumPy for arrays, the SciPy core scientific libraries, the MatPlotLib 2D visualization tool, the ... -
Vienna Ab-Initio Simulation Package (VASP)
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP ... -
LAMMPS Molecular Dynamics Simulator
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter ... -
DMol
DMol3 is a modeling program, and comes as part of Simulia's Materials Studio, that uses density functional theory (DFT) to simulate chemical processes and predict properties of materials both rapidly and accurately. Because ... -
GAMESS-UK
"GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. More ... -
ANSYS
Finite element analysis software for structural physics that can simulate static, dynamic and heat transfer problems. ANSYS now markets a variety of software programs that serve simulation and modeling needs. -
GAMESS
"GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration ... -
FiPy: A Finite Volume PDE Solver Using Python
The FiPy framework includes terms for transient diffusion, convection and standard sources, enabling the solution of arbitrary combinations of coupled elliptic, hyperbolic and parabolic PDEs. Currently implemented models ... -
OOF: Finite Element Analysis of Microstructures
OOF is designed to help materials scientists calculate macroscopic properties from images of real or simulated microstructures. It reads an image, assigns material properties to features in the image, and conducts virtual ... -
Gaussian
"Gaussian 09 is the latest version of the Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws ... -
fhi98PP
"The package fhi98PP [1] in the present update of 27-06-03 allows one to: Generate norm-conserving pseudopotentials of the Hammann [2] and Troullier-Martins [3] types, employing common parameterizations of the local-density ... -
FHI-aims
"FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science, offering: Density functional theory (LDA, GGAs) for isolated molecules and periodic systems ... -
exciting
exciting is a full-potential all-electron density-functional-theory package implementing the families of linearized augmented planewave methods. It can be applied to all kinds of materials, irrespective of the atomic species ...