:orphan: .. _MedeASoftwareFeatures: .. About MedeA software features *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: |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 |modules| for property prediction and automation |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 |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 |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 |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 |highthroughput| ---------------------- - *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|, |engines|, |modules|, |highthroughput| and |urlanalysis|. :greenbuttonA:`Learn more ` :tealbutton:`Download PDF <../Datasheets/Datasheet-MedeAEnv.pdf>`