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:

Property Modules working with VASP:

  • 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

Property Modules working with LAMMPS:

  • 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

Property Modules base on Correlations:

  • MedeA P3C - Polymer properties from Correlations, employing the Bicerano method
  • MedeA QT - An interactive Toolkit for statistical correlations

Builders:

  • 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

Databases

  • 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)

High-Throughput

  • MedeA HT-Launchpad - Structure lists and parallel task submission, parallel workflow creation
  • MedeA HT-Descriptor - Data-mining and descriptor-based screening

Learn more about MedeA: Databases, Builders, Compute Engines, Property Modules, High-Throughput and Analysis Tools.

Datasheet: View Download

[1]MedeA and Materials Design are registered trademarks of Materials Design, Inc.