CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.

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 ...

"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 ...

CalculiX is a free finite element analysis software. "With CalculiX Finite Element Models can be build, calculated and post-processed. The pre- and post-processor is an interactive 3D-tool using the openGL API. The solver ...

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 ...

Tahoe is a research-oriented platform for the development of numerical methods and material models. The goal of the work surrounding Tahoe is the simulation of stresses and deformations for situations that cannot be treated ...

The current release features an interface to the ab-initio periodic Hartree-Fock/DFT software package, CRYSTAL, the EXAFS analysis program DL_EXCURV, GULP v3 and the SXRD package ROD. DLV provides the ability to construct ...

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 ...

Avizo is a 3D analysis software for scientific and industrial data. Wherever three-dimensional imaging data sets need to be processed, in materials science, geosciences or engineering applications, Avizo offers abundant ...

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 ...