Download MedeA 2.6.2

Download MedeA 2.6.2 software package is the leading environment for the atomistic simulation of materials. MedeA enables professional, day-to-day deployment of atomic-scale and nano-scale computations for materials engineering, materials optimization and materials discovery. In MedeA, world-class simulation engines are integrated with elaborate property prediction modules, experimental databases, structure builders and analysis tools, all in one user-friendly 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

Compute Engines and related GUIs
MedeA VASP, MedeA VASP GUI – Vienna Ab Initio Simulation Package, Graphical User Interface
MedeA LAMMPS, MedeA LAMMPS GUI – Large-scale Atomic/Molecular Massively Parallel Simulator, Graphical User Interface
MedeA GIBBS, MedeA GIBBS GUI – Grand Canonical Monte Carlo method for fluid properties prediction and fluid adsorption, Graphical User Interface
MedeA MOPAC, MedeA MOPAC GUI – Semi-empirical Quantum Chemistry method for fast property prediction and screening, Graphical User Interface
MedeA Gaussian GUI – Flowchart based GUI for GAUSSIAN, a general purpose computational chemistry software package
MedeA offers several optional Property Modules for property prediction and automation

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)

 

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