The Materials Design MedeA® Environment provides the highest quality materials science simulation capabilities available today, based on an innovative architecture, careful software engineering, and thorough validation. MedeA® 3.0 is a substantial new release of the MedeA Environment.
MedeA 3.0 features:
A complete user interface (UI) refresh with updated icons, improved user experience with responsive dialogs, and enhanced operating system compliance on both Windows and Linux improving usability and enabling users to conduct cutting edge research with maximal efficiency,
Builder capability extensions - facilitating the creation of complex crystalline and amorphous systems,
A new module (MedeA HT-Descriptors) - providing easy access to numerous topological and geometrical descriptors, in High-throughput mode,
Updates to the MedeA Forcefield library with new forcefield types and parameter sets and extensions broadening coverage and improving simulation accuracy,
Use of reactive forcefields to simulate deposition and etching processes,
Calculation and Analysis extensions for MedeA's Optical Spectra - providing the ability to predict colors of metals
MedeA is the leading professional software environment for atomistic materials modeling and simulation used at more than 500 customer sites worldwide. Thousands of scientists and engineers in industry and research institutions use MedeA to understand complex processes such as mechanical failure, electrochemistry and ionic conductivity in batteries, and catalytic reactions; and to compute materials properties efficiently and systematically. MedeA helps to create better products while saving valuable research and development time and cost.
MedeA integrates world-leading structural databases (i.e., totaling over 1,100,000 entries), electronic structure programs, molecular dynamics and Monte Carlo methods with a host of powerful building, editing, and analysis tools in a unified environment thus allowing elaborate workflows to be used in a most efficient, easy to implement and reproducible manner. Its innovative high-throughput (HT) capabilities enable the full exploitation of increasingly available computing power.
Description of MedeA 3.0 new features and enhancements
General
New GUI theme, identical on Linux and Windows
Enhanced high resolution and multi-screen support
Full compatibility with previous MedeA releases
Extensive and intensive documentation upgrades and updates
Visualization: new options for lighting
Builders and Editors
MedeA's Molecular and Crystal Builders:
Fragments attachment (e.g. for passivation of a surface)
MedeA Amorphous Materials Builder:
Coarse-grained systems support (use mass from forcefield file)
Updated orientation biasing for oriented film construction
Provision of both saved specific and immediate build options
Engines
MedeA VASP
Updated work function results handling in Flowcharts
Enhanced support for optical spectra and color prediction
Drude conductivity for optical properties of metals
Automatic use of suitably fine energy grids for optical spectra calculations
MedeA LAMMPS
Improvements for switching between 3D and 2D periodicity
Default variables in all LAMMPS stages
Added support on NVIDIA GPUs
MedeA GIBBS
Complete final system update via .sci file
MedeA MOPAC
Custom stage for fully customized MOPAC simulations
Extra Input enabled for all MOPAC flowchart stages
Property Modules
MedeA Electronics
Access to the energy increment for numerical integration from the GUI of MedeA Electronics to fine-tune transport properties
Automated positioning of the Fermi level into the center of the gap for the derivation of transport properties
Additional transport functions: electronic fitness functions, inverse transport effective masses
MedeA QT
Complete handling of datasets with non-existing descriptors
Updated multi-row selection and editing capabilities
MedeA Deposition
Ability to use reactive forcefields to simulate deposition and etching processes
MedeA ForceField Optimizer (FFO)
Added support for ReaxFF potential
Improvements for Tersoff potential optimization
High-throughput
MedeA HT-Descriptors (New)
HT-Descriptors for molecular species can now be easily calculated for the members of a structure list and used in creating QSPR/QSAR correlations, using MedeA QT.
Forcefields
pcff+ : Forcefield extensions for:
Al2O3
alkyl-arsines
Carboxylic esters
cloro/fluoro hydrocarbons (HCFCs)
graphene oxide
silica-siloxane interfacial regions
TraPPE-UA+: Forcefield extensions for:
cyclic hydrocarbons
alkyl-arsines
MedeA COMB3 & MedeA ReaxFF: addition of descriptions and parameters
Analysis Tools
MedeA's Optical Spectra
Automatic differentiation between optical properties of metals and semiconductors/insulators, as identified by VASP post-processing
Automatically retain the Drude conductivity from VASP post-processing
Automatically add Drude term for metallic systems, making use of the default Drude conductivity as calculated by VASP
Added transmission coefficient as a function of wave length and slab thickness
Attenuation and absorption coefficient
Enable customization of energy/wavelengths units
Visual color prediction upon reflection and transmission, for direction dependent optically anisotropic materials
CIE 1931 and 1964 color spaces upon reflection and transmission (direction dependent in case of optical anisotropy)
MedeA's JobServer & TaskServer
Enhanced MedeA JobServer performance (asynchronous, non blocking mode)
Extensions for HTTPS support
Get MedeA 3.0
(requires customer account)