Materials Design Releases MedeA 3.11 —Accelerating Discovery
- Katherine Hollingsworth
- May 20
- 4 min read
Updated: May 27

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

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

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

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

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

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

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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