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Materials Design Releases MedeA 3.11 —Accelerating Discovery

  • Katherine Hollingsworth
  • May 20
  • 4 min read

Updated: May 27


Accelerating Materials Innovation: Connecting Quantum Simulations, Machine Learning, and Mesoscale Modeling to Speed Up Materials Research 
MedeA 3.11 - Accelerating Discovery.

 MedeA 3.11 —Accelerating Discovery


Materials Design announces MedeA 3.11, delivering significant performance improvements and expanded capabilities to accelerate materials modeling and simulation workflows. The MedeA 3.11 release enhances visualization performance, upgrades key computational engines, and introduces new analysis tools to meet the evolving needs of materials scientists and engineers.


Key Features of MedeA 3.11

  • Enhanced visualization with upgraded OpenGL support handling structures with hundreds of thousands of atoms

  • Expanded Microstructure Builder with improved analysis tools and void creation capabilities

  • Updated simulation engines including VASP 6.5.1 and LAMMPS 29Aug2024

  • Advanced VASP Machine Learning ForceField (VASP MLFF) capabilities with refitting options and zone center phonon calculations

  • New analysis tools including NMR chemical shift analysis, structural analysis flowchart stage and density profile analysis

  • Implicit solvation options for all GAUSSIAN computations

  • Improved PhaseField module supporting multiple diffusing species



Dr. Clive Freeman, CEO of Materials Design comments:

We are absolutely delighted to unveil MedeA 3.11, which represents a tremendous leap forward in materials modeling capabilities. The integration of cutting-edge machine learning forcefields, paired with our considerably enhanced visualization engine, is designed to accelerate simulation workflows and expand the range of accessible systems. Whether you are modeling complex microstructures, analyzing spectra, or applying machine-learned force fields, MedeA 3.11 equips you with the precision, speed, and flexibility to go further, faster. I believe our customers will find the new analysis tools particularly transformative for their research endeavors. This release exemplifies our unwavering commitment to scientific excellence and innovation in service of the materials science community.

About Materials Design:

Materials Design, Inc. is the leading atomistic modeling and simulation software and services company for materials. Materials Design helps customers across diverse industries design and optimize materials and processes, predict materials properties, and generate value through innovation. The company is dedicated to providing efficient access to the world's leading atomistic and electronic scientific simulation methods.  The advanced MedeA® materials modeling and simulation environment is used by thousands of customers at more than 800 institutions worldwide. Scientists and engineers in industry and research institutions rely on the MedeA Environment to simulate materials properties and understand diverse phenomena. The MedeA Environment enables users to create better products while saving valuable research and development time and cost.  The MedeA Environment integrates world-leading structural databases (totaling over 1.2 million entries), electronic structure engines (VASP, Gaussian, MOPAC), molecular dynamics (LAMMPS), Monte Carlo methods (GIBBS), and Continuum methods (PhaseField) with a host of powerful building, editing, and analysis tools in a unified environment, allowing the creation of efficient workflows. Its innovative high-throughput (HT) capabilities enable the use of computational resources to achieve exceptional results. 

 


MedeA 3.11      May 2025 

 

An overview of updates in this MedeA release is provided below. 

 

Builders and Editors and Visualization

  • Extensive graphics improvements for accelerated and enhanced visualization of structures and surfaces. Optimized handling for structures containing hundreds of thousands of atoms.


  • Several updates/enhancements for 3D rendering options

    • Depth cueing & fog thickness

    • Two modes of zoom: apply angular or positional zoom

    • Control of specular shininess

    • Polyhedra view


  • Microstructure Builder

    • Implemented analysis of microstructure after building (grain volumes, occupations and misorientation angles)

    • Added option to facilitate the creation of voids



Create polycrystalline models for atomistic simulation and property determination with the MedeA Microstructure Builder.
Create polycrystalline models for atomistic simulation and property determination with the MedeA Microstructure Builder.

  • Enhancements for 3D animator

  • Supercell builder

    • Added option to the flowchart stage for creating an orthorhombic cell

    • Enhanced report printed in Job.out

  • Docker: Enhancement for maximum displacement setting usage

  • Several enhancements for robust building and compressing layers of polymeric and/or complex molecules (e.g. asphaltenes)

  • New capability of building nanoparticles using input from Crystal Morphology (with/without open bonds)

  • Enhancements for building Special Quasirandom Structures

  • Enhancements for pair/triple and quadruple subsets


Optimize the sorptive properties of materials used to separate gases using MedeA GIBBS.
Optimize the sorptive properties of materials used to separate gases using MedeA GIBBS.

Engines

  • VASP

    • New binaries (VASP 6.5.1)

    • Enhancements for MLFF related simulation protocols

    • Options for refitting MLFFs for improved performance

    • Enable calculation of zone center phonons applying MLFF

    • Enhancements controlling optical spectra obtained from advanced ab initio techniques




Analyze NMR chemical shifts using MedeA VASP
Analyze NMR chemical shifts using MedeA VASP

  • LAMMPS

    • New binaries (Aug2024)

  • MOPAC

    • Enabled use of variables in extra input

    • New ability to compute IR/Raman spectra and dynamics when frozen atoms are present

  • PhaseField

    • Support for multiple diffusing species

    • Correlated (between species) bulk diffusion

    • Improved options for preconditioning

    • Improvements to GUI

    • Updated binaries




Discover the macroscopic consequences of calculated materials properties with MedeA PhaseField.
Discover the macroscopic consequences of calculated materials properties with MedeA PhaseField.

  • GAUSSIAN

    • Implicit Solvation available for all computations, using a predefined or a new (custom) solvent

    • GUI enhancements


Forcefields

  • pcff+

    • Enhanced forcefield assignment for n2o

    • Added templates for N2O and NO

    • Expanded support for phosphonium cations PR4+

    • Added coverage for orthoborate anion


Flowcharts

  • New “Edit bonds” stage for bond editing inside a workflow

  • New “Structural Analysis” stage




Let your work flow with MedeA Flowcharts!
Let your work flow with MedeA Flowcharts!

Property Modules

  • UNCLE

    • New UNCLE binaries with improved handling of symmetry when inactive sites are present

    • Structure lists with training data are now generated during cluster expansion optimizations

    • New Calculate Property stage to perform cluster expansion on a secondary property such as band gap, bulk modulus, and other scalar properties

    • Updates to the UNCLE save property stage to allow for more properties to be saved



 Analyze the composition dependence of material properties with MedeA UNCLE.
 Analyze the composition dependence of material properties with MedeA UNCLE.


  • Phonon

    • Choose leading energy term for the thermodynamic functions from the Phonon GUI

    • Enhancements for Phonon simulations applying VASP’s MLFF

  • Transition State Search

    • Enhancement for running the Dimer Method applying VASP’s MLFF

  • P3C

    • The description of ‘Dow Units’ for permeability has been enhanced

    • The number of decimal places reported for polymer density, thermal conductivity (Tc), and refractive index (Ref) has been increased to three


Analysis


  • New NMR chemical shift analysis

  • New Structural Analysis flowchart stage for HT usage

  • New Density Profile analysis for single structures, structure lists and trajectories

  • UNCLE Monte Carlo Temperature Profiles includes now color coding to distinguish between heating and cooling curves

  • UNCLE Binary Ground State Diagram now allows for the switching of the y-axis property between total energy and pseudo heats of formation

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