MedeA Software Features
Configure MedeA by picking functionality relevant for your work and by selecting installation options matching your hardware environment!
The standard MedeA Environment includes the following modules:
- Builders: Solids, surfaces, point defects, random substitution, polymer, molecules, layers
- Databases: COD (Crystallography Open Database)
- Job Control: Jobserver/Taskserver (web-based job control and job monitoring)
- Compute engines: LAMMPS code
- GUIs: LAMMPS GUI, graphical workflow editor
- Analysis: Geometry, symmetry, void, point defects, trajectory, volumetric
In addition, the MedeA Environment can be configured offers the following modules and engines:
- MedeA MT - Mechanical, thermal properties
- MedeA Phonon - Vibrational properties and thermodynamic functions
- MedeA Electronics - 3D electronic analysis, Seebeck coefficients, electronic conductivity, effective masses
- MedeA Transition State Search - Reaction pathways and transition states
- MedeA UNCLE - UNiversal CLuster Expansion for alloying, defects, configurational disorder
- MedeA FFO - Forcefield Optimizer
- MedeA Phonon - Vibrational properties and thermodynamic functions
- MedeA MT - Mechanical, thermal properties
- MedeA UNCLE - UNiversal CLuster Expansion for alloying, defects, configurational disorder
- MedeA Diffusion - Automated calculation of diffusion coefficients
- MedeA Thermal Conductivity - Automated calculation of thermal conductivity coefficient
- MedeA Viscosity - Automated calculation of viscosity
- MedeA Surface Tension - Automated calculation of surface tension
- MedeA Cohesive Energy Density (CED) - Automated calculation of cohesive energy density
- MedeA FFO - Forcefield Optimizer
- MedeA Deposition - Automated deposition of atoms/particles on materials surfaces
- MedeA P3C - Polymer properties from Correlations, employing the Bicerano method
- MedeA QT - An interactive Toolkit for statistical correlations
- MedeA Amorphous Materials Builder - Amorphous structures, Polymers, Thermosets
- MedeA Docking - Adsorbate systems
- MedeA Interface Builder - Heterogeneous crystalline interfaces and grain boundaries) are available as add-ons.
- MedeA Morphology - Crystal morphologies
- MedeA COD GUI - Crystallography Open Database
- MedeA ICSD - Inorganic Crystal Structure Database
- MedeA Pearsons - The Pearsons database
- MedeA Pauling - The Pauling database
- MedeA NCD - The NIST Crystal Database
- MPDS - Materials Platform for Data Science (web-based)