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:

Compute Engines and related GUIs

• MedeA LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator (included in the MedeA Environment)

• MedeA VASP, MedeA VASP GUI - Vienna Ab Initio Simulation Package, Graphical User Interface

• MedeA GIBBS, MedeA GIBBS GUI - Grand Canonical Monte Carlo method for predicting fluid properties and adsorption, Graphical User Interface

• MedeA MOPAC, MedeA MOPAC GUI - Semi-empirical Quantum Chemistry method for fast property prediction and screening, Graphical User Interface

• MedeA Phasefield - Microstructural evolution over significantly larger length and time scales, 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

• MedeA Deformation - Evaluates stress-strain relationships of materials beyond the elastic regime

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

• MedeA Deformation - Evaluates stress-strain relationships of materials beyond the elastic regime

Property Modules for Machine Learning

• 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

Property Modules based on Correlations

• 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

Builders

• 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

Databases

• 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

High-Throughput

• MedeA HT-Launchpad - Structure lists and parallel task submission, parallel workflow creation

• MedeA HT-Descriptors - Data-mining and descriptor-based screening

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

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