Browsing Code Catalog by Title
Now showing items 30-49 of 72
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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 ... -
DREAM.3D
DREAM3D allows users to reconstruct and analyze 3D microstructures from a variety of sources including EBSD data (TSL & Oxford Instruments) and synthetically generated sources. In addition, the program allows the user to ... -
DYNAMO
DYNAMO is commonly used for MEAM (modified embedded atom method) interatomic potential generation. Alternative to LAMMPS. -
EKKcapcast
EKK�s Finite Element Method (FEM) based EKKcapcast software includes Solidification, Thermal , Fluid flow, Stress and Porosity analysis tools which can accurately identify your casting defects and help you optimize your ... -
ELK
ELK is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training ... -
Elmer
Elmer is an open source multi-physics FEA code capable of complex coupled simulations. There are several examples including fluid-structure interactions, magnetic induction, Soret thermal-induced diffusion, thermal buoyancy ... -
Engineering Virtual Organization for CyberDesign
"The Engineering Virtual Organization for CyberDesign (EVOCD, https://icme.hpc.msstate.edu) is dedicated to the accumulation of the “intellectual capital” pertaining to ICME. In fact, it is the organization’s capital that ... -
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 ... -
FactSage
FactSage©, one of the largest fully integrated database computing systems in chemical thermodynamics in the world, was introduced in 2001 and is the fusion of the FACT-Win/F*A*C*T and ChemSage/SOLGASMIX thermochemical packages. -
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 ... -
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 ... -
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 ... -
FLEUR
"This is the homepage of FLEUR, a feature-full, freely available FLAPW (full potential linearized augmented planewave) code, based on density-functional theory. The FLAPW-Method (Full Potential Linearized Augmented Plane ... -
Flow-3D
FLOW-3D is a powerful and highly-accurate CFD software that facilitates the simulation and analysis of many physical flow processes. -
FORGE NxT
This software can simulate hot, warm, and cold forging of both 3D parts and 2D geometry parts, using different process settings and/or different die designs. Accurate predictions are then made for the dies (wear, damage, ... -
FPLO
"The FPLO package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations on a regular lattice [6]. The situation of a chemically disordered structure is covered by a CPA solver [3], ... -
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 ... -
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 ... -
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 ... -
General Stacking Fault (GSF)
Scripts to calculate General Stacking Fault curves for different crystal structures. Research version is only available to CAVS researchers.