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External tools

Modeling tools from partner developers.

COMSOL

Short description 

General purpose CFD software.

Special features

Multiphysics

Realm

Process design

Maintainance

Developers

Website

www.comsol.se

Main responsible

EDEM

Short description 

General purpose DEM software. Solid materials/particles flows. Can be coupled with Fluent.

Special features

Solid materials/particle flows.

Realm

Process design

Maintainance

Developers

Website

www.edemsimulation.com

Main responsible

FactSage

Short description

Thermodynamic calculation software, specialized in process metallurgical systems.

Special features

Multicomponent of metallurgical systems

Realm

Thermodynamics

Maintainance

Developers

Website

www.factsage.com

Main responsible

DAMASK


Short description

Multi-physics crystal plasticity simulation package

Special features

Variety of different constitutive models and homogenisation approaches, Fast spectral solver, Free and open-source, Integrated into commercial Finite Element Method solver, Pre- and post-processing tools

Realm

Materialsdesign, ICME

Maintainance

Developers

Website

damask.mpie.de  (DAMASK 3)
damask2.mpie.de  (DAMASK 2)

Main responsible

FPLO

Short description 

All-electron, Full-Potential, Local-Orbital electronic structure code with fixed atomic-like basis set, designed for easy handling, high accuracy, efficiency, and stability of the numerics (up to 300 atoms on single-CPU machines)

Special features

  • Relativistic effects in four variants (non-relativistic, scalar relativistic [two variants], full relativistic [four component Dirac]); optimization of atomic positions via calculation of forces for non-relativistic and scalar relativistic modes; variable quantization axis in the case of full relativistic spin polarized calculations.
  • LSDA+U and GGA+U for two different functionals (around mean field and atomic limit) and for two different projections, in all four relativistic modes; orbital polarization correction in spin-dependent and spin-independent variants
  • Fixed spin moment calculations for all four relativistic modes.
  • All 230 space groups implemented
  • Further features:
    • Finite nuclei
    • Charged systems: virtual crystal approximation, jellium, and molecular charge
    • Open core calculations for 4f systems or simulation of core holes
    • Calculation of optical spectra (not in full relativistic mode)
    • De Haas – van Alphen module
    • Scaling of the exchange field ("LSDA•x")
    • Band structure plots on symmetry lines, including so-called fat bands (band weights)
    • Topological insulators: Z2 invariants for all systems
    • Weyl semi metals: determination of Weyl points
    • Band-unfolding for the interpretation of ARPES data
    • Projected densities of states with variable quantization axis
    • Molecular-orbital projected density of states and band weights; - Wannier function module (maximally projected Wannier functions)
    • Calculation of surface states from Wannier models;
      • Module pyfplo for scripting and input manipulation
      • Module Xfplo (visualization of structures and Fermi surfaces; structure and symmetry manipulation; cif importer; display of Wannier functions and grid output functions)

Realm

Thermodynamics

Maintainance

Developers

Website

www.fplo.de

Main responsible

OpenFOAM

Short description

General purpose CFD software

Special features

Open source

Realm

Process design

Maintainance

Developers

Website

openfoam.org

Main responsible

TC-Prisma (Thermo-Calc)

Short description

Precipitation kinetics in multicomponent systems

Special features

Concurrent nucleation, growth/dissolution, coarsening

Realm

Materialsdesign, ICME

Maintainance

-

Website

thermocalc.com

Main responsible

TC-Python (Thermo-Calc)

Short description

API for accessing Thermo-Calc

Special features

Thermo-Calc API for Python

Realm

Materialsdesign, ICME

Maintainance

-

Website

thermocalc.com

Main responsible

TC-toolbox (Thermo-Calc/Matlab)

Short description

API for accessing Thermo-Calc

Special features

Thermo-Calc toolbox for use in Matlab

Realm

Materialsdesign, ICME

Maintainance

-

Website

thermocalc.com

Main responsible

Thermo-Calc

Short description

General purpose thermodynamic calculation software

Special features

Thermodynamic databases for multicomponent materials

Realm

Thermodynamics

Maintainance

Developers

Website

thermocalc.com

Main responsible 

TQ API (Thermo-Calc)

Short description

API for accessing Thermo-Calc

Special features

Thermo-Calc API for Fortran/C

Realm

Materialsdesign, ICME

Maintainance

-

Website

thermocalc.com

Main responsible

Vienna Ab Initio Simulation Package

Acronyme

VASP.6.2.0

Short description

Atomic-scale first-principles solver for solids and molecules. Suitable for both close-packed and open systems, allows for full lattice relaxation. Limitations: pseudopotential, multicomponent systems, paramagnetism.

Special features

Full-potential. Beyond LDA schemes.

Realm

Structurally complex and large systems.

Maintainance

Developers

Website

www.vasp.at

Main responsible

Belongs to: Hillert Modeling Laboratory
Last changed: Dec 12, 2023