External tools
Additional information coming soon.
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
