New Software Release: MedeA 3.0 -- Getting to Science Faster

November 5, 2019

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: 

 

  • 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, 

  • 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

 

 

Download MedeA 3.0

(requires customer account)

 

 

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