MedeA Software Features
Configure MedeA by selecting functionality relevant to your work, along with installation
options that match 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)
- Compute engines: MedeA LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- GUIs: Graphical workflow editor, MedeA LAMMPS GUI - Graphical User Interface
- Forcefields: The highly precise and very comprehensive all-atom PCFF+ forcefield,
along with additional forcefields for both organic and inorganic materials
- Analysis: Geometry, symmetry, void analysis, point defects, trajectories,
volumetric properties
- Job Control: Jobserver/Taskserver (web-based job control and job monitoring)
In addition, the MedeA Environment can be configured to offer 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 Deformation - Evaluates stress-strain relationships of materials beyond the elastic regime
- 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 Deformation - Evaluates stress-strain relationships of materials beyond the elastic regime
- MedeA MLP - LAMMPS simulations using MLP forcefields; Library of ready-to-use MLPs,
including the foundational GRACE 1L/2L models
- MedeA MLPG - Generator for Machine-learning Potentials
- MedeA Polymer Expert - Exploration and de novo design of polymeric materials with desired properties
- 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
- MedeA Thermosets Builder - Construction of strain-free polymer network models with
realistic crosslink densities
- MedeA Docking - Adsorbate systems
- MedeA Interface Builder - Construction of heterogeneous crystalline interfaces and
grain boundaries (available as add-ons)
- MedeA Mesoscale Builder - Creation of coarse-grained models for mesoscale simulations
(microseconds and tens of nanometers)
- MedeA Microstructure Builder - Microstructure models for atomistic simulations
- MedeA Morphology - Crystal morphologies
- MedeA COD GUI - Crystallography Open Database
- MedeA ICSD - Inorganic Crystal Structure Database
- MedeA Pearsons - The Pearsons database
- MedeA NCD - The NIST Crystal Database
- MSI Phase Diagrams - The MSI Eureka database of phase diagrams and related materials property data
- Polymer Expert Analog Repeat-Unit Library (PEARL) - Curated database of over 3 million polymer repeat units