New Software Release: MedeA® 2.22 Unlock the Code

Materials Design, Inc. announces the release of MedeA® version 2.22 software environment for atomistic materials modeling and simulation.

The release of MedeA® 2.22 includes:

Updated versions of compute engines VASP, GIBBS, LAMMPS, GAUSSIAN, and MOPAC, accelerating performance and providing many new properties and features

Builder capability extensions – enhancing model construction and accelerating simulation studies

Updates to the MedeA® Forcefield library with many new forcefield types and parameter sets and extensions broadening coverage and improving simulation accuracy for many materials

Database updates and enhancements providing access to the latest in materials science information MedeA® runs natively in 64-bit mode both on Windows and Linux operating systems.

The release of MedeA® software version 2.22, allows the user to:

Benefit from using updated versions of all the MedeA® environment compute engines, with many new features and incorporating improvements in computing performance.

◦ VASP 5.4.4 automated computational protocols provide response functions including electron-hole excitonic effects, accurate correlation energies from the random phase approximation, as well as new meta-GGA and van der Waals functionals, efficiently and straightforwardly delivering advanced calculations.

◦ GIBBS 9.6.2 handles flexible multi-cyclic molecules opening new perspectives in property prediction for compounds of interest to a broad range of industries.

◦ MedeA-UNCLE cluster-expansion engine extends the predictive power and accuracy of ab-initio methods to efficient large scale modeling of disordered systems, and now enables simulations for multi component alloys and surfaces, permitting the study of high-entropy alloys, surface segregation and surface coverage of adsorbents.

Efficiently build complex models, with the extension of the capabilities of the Thermoset Builder to allow control over relative probabilities of crosslink formation at sites capable of reacting multiple times and improve creation of large numbers of thermosets using Flowcharts and High-Throughput features.

Have increased simulation coverage and accuracy from the addition of new types of forcefields for molecular dynamics (ReaxFF, MEAM, REBO, and Streitz-Mintmire) and the extensions to existing forcefields for molecular dynamics and Monte Carlo (pcff+, TraPPE-UA+, mie).

This MedeA® release unlocks cutting edge simulations with the latest generation of compute engines. MedeA® supplies up-to-date and thoroughly validated capabilities providing straightforward access to advanced methods opening tremendous opportunities in materials science research and development and highthroughput simulation.

Clive Freeman, CEO of Materials Design®.

MedeA® is the leading professional software environment for atomistic materials modeling and simulation used at more than 500 customer sites worldwide. 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 980,000 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.

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