Materials Design Inc

08/04/2026

MedeA® 3.13: Free 6-Month OVITO Pro Trial + Direct Export https://bit.ly/4bt4utJ MedeA® 3.13 now integrates directly with OVITO® Pro
We're excited to announce a new partnership between Materials Design and OVITO GmbH that brings seamless post-processing and visualization to MedeA® users.
Starting with MedeA® 3.13, users can now:
✅ Export structures, structure lists, and trajectories directly to OVITO® Pro
✅ Eliminate manual file conversions and extra workflow steps
✅ Access OVITO Pro's powerful tools for structure identification, defect analysis, dislocation extraction, trajectory analysis, and high-quality scientific visualization
To help users get started, we're also offering a complimentary six-month OVITO® Pro trial license for all current MedeA® users with access to the 3.13 release.
This new integration creates a faster, more intuitive path from simulation to insight—allowing researchers and engineers to spend less time preparing data and more time analyzing results.
As part of this expanded partnership, Materials Design is now an official distributor of OVITO® Pro, making it easier than ever for MedeA users to access and license the software.
Learn more about the new integration and discover how MedeA® 3.13 and ® Pro can accelerate your materials research.

07/09/2026

Materials Design announces MedeA 3.13 - Atomic Insights at Scale, the latest release of its comprehensive materials simulation environment, delivering significant advances across model building, simulation, and analysis. This release brings atomic insights at scale — empowering researchers to tackle larger, more complex systems with greater speed and confidence.
https://bit.ly/4aLLfLw

A major addition is the new MedeA ML Property module, enabling rapid property prediction through machine-learned potentials for large-scale systems beyond the reach of conventional DFT calculations. There are major enhancements to structural builders with improved validation and visualization, advanced analysis tools for comprehensive materials characterization, and a new export feature for improved compatibility with the OVITO visualization platform.

The highly anticipated update to VASP 6.6.0 offers a new and very accurate NMR chemical shift computation for solids within the so-called ZORA approximation. The MedeA VASP interface now features access to new solvation models for studying solvated systems and much enhanced visualization of the electronic structure of solids, with new bandstructure projections and interactive Brillouin zone rendering. The enhancements to bandstructure visualization benefit MedeA Phonon users as well. Also highly relevant to VASP users: full UI support and access to additional transition state search methods via the TSS module.

At the continuum end of the multiscale offering, this release continues the rapid evolution of the powerful MedeA PhaseField module, which now allows the modeling of nucleation, fracture, boundary elementary reactions, phenomena relevant to Li-ion batteries, and much more.

Key Features of MedeA 3.13
New Features and Enhancement..Read more...

-ML Property Module (NEW): Groundbreaking new module to direct prediction of atomic-scale properties for large-scale systems beyond the reach of conventional DFT calculations using a machine learned approach

-VASP 6.6.0 Integration: New binaries with more accurate NMR chemical shift computations, enhanced optical spectra and projection data handling, and improved band structure visualization with interactive Brillouin zone rendering

-Phasefield Module: Enhanced capabilities for modeling nucleation, fracture, boundary elementary reactions, and other phenomena

Transition State Search (TSS): Full access to established VASP and VTST methods with comprehensive documentation and support

-Enhanced Builders: Improved amorphous structure generation, random perturbation display, input validation for slabs, and surface generation enhancements

-Advanced Analysis Tools: Enhanced band structure and phonon dispersion rendering, improved geometric pair subset analysis, extended projection data handling with element filtering and aggregation capabilities

-OVITO Export: New export feature for improved compatibility with OVITO visualization platform

-Extended Engine Support: LAMMPS ReaxFF preprocessing enhancements and GIBBS 9.8.3 binary with updated scripts

Materials Design announces MedeA® 3.13, the latest release of its comprehensive materials simulation environment, delivering significant advances across model building, simulation, and analysis. This release brings atomic insights at scale — empowering researchers to tackle larger, more complex s...

05/12/2026

Materials Design is excited to announce a collaboration with Intellegens, combining comprehensive multi-scale with advanced technologies to accelerate . https://www.materialsdesign.com/post/intellegens-and-materials-design-inc-collaborate-to-accelerate-materials-research

Together, our technologies have been validated in a project focused on modeling the biodegradability of , generating valuable research insights in less time and with fewer computational resources than using machine learning or simulation independently.

By integrating Intellegens’ AI capabilities with Materials Design’s platform and technologies, this collaboration enables faster and more efficient materials innovation for customers across industries including , , , and through jointly specified software solutions and scientific service engagements.

Cambridge, UK and San Diego, CA – 12 May, 2026Intellegens and Materials Design, Inc., today announced a collaboration enabling materials research organizations to combine advanced machine learning and the full range of materials simulation methods, delivering insights that speed up development of ...

02/20/2026

Webinar: High-Throughput Molecular Simulations for Gas Sorption in Polymers: Automated Workflows for Industrial Materials Design https://bit.ly/4qIWvNL

Gas sorption in polymer matrices plays a critical role in many industrial applications, from gas separation membranes to food and pharmaceutical packaging. Understanding and predicting these phenomena requires molecular-level insights that account for polymer-gas interactions and potential matrix swelling effects. In this webinar, we will present advanced, automated simulation workflows that combine Molecular Dynamics (MD) and Monte Carlo (MC) methods to predict gas sorption behavior accurately and efficiently in polymeric systems. By leveraging high-throughput automation, these workflows deliver statistically robust results while dramatically reducing user effort and time-to-results.

What you will learn:
-How automated MD–MC workflows enable reliable prediction of gas sorption in polymers
-Strategies for achieving robust statistical sampling through multiple independent configurations
-How large-scale simulation campaigns are automatically generated, managed, and analyzed
-Prediction of sorption isotherms and polymer swelling behavior
-How molecular simulations can guide material selection, process optimization, and new materials design
-How computational approaches can complement extensive experimental screening

Who should attend:
-Materials scientists and polymer scientists
-R&D professionals working on membranes, packaging, or gas separation materials
-Industrial researchers seeking faster, more predictive material design workflows
-Anyone interested in high-throughput molecular simulation and materials design modeling
-Computational chemists and simulation specialists

01/26/2026

Upcoming Webinar: Problem Solving in the Golden Age of Computational Materials Science https://bit.ly/45XUUfu
Highly efficient software programs such as VASP, unprecedented compute power, and intuitive multiscale modeling environments have made computational materials science an integral part of research and development. In this webinar, you will see how you can use these powerful tools in your research, e.g., optimizing the performance of electronic devices, controlling the properties of interfaces between organic and inorganic materials, unraveling reaction mechanisms, determining the effect of grain boundaries on the diffusion of hydrogen in metallic microstructures, controlling the thermomechanical properties of polymers, and predicting the stress distribution in PVD-grown thin films.

What you will learn:
1. How you can build upon VASP DFT calculations to expand your research to larger system sizes and longer time scales
2. How to leverage machine-learned potentials to solve complex problems
3. How to use materials properties obtained from atomistic simulations in continuum phase field approaches to predict the evolution of microstructures

Who should attend:

This webinar is ideal for materials scientists, and engineers, and researchers working in industry as well as in academic and governmental research organizations, interested in applying advanced materials simulation tools in areas including microelectronics, , , , and materials life-time .

01/12/2026

Join Us at the MCC-VASP Workshop 2026 | London
https://www.materialsdesign.com/post/join-us-at-the-mcc-vasp-workshop-2026-at-lsbu-hub-london-for-insights-and-networking
We are pleased to announce our participation and support for the MCC-VASP Workshop 2026, taking place 19–21 January 2026 at the LSBU Hub, London South Bank University.

This workshop is designed for both new and experienced VASP users, with a focus on running VASP on ARCHER2 HPC and other UK high-performance computing platforms. The event will bring together VASP users, developers, and HPC experts to share best practices, troubleshoot challenges, and explore recent VASP features and their implementation on next-generation processing platforms.

Key Highlights:
-Expert guidance from the VASP Development Team, Materials Design, and EPCC
-Hands-on sessions with MedeA-VASP
-Opportunities to present your work and discuss technical challenges
-Networking over lunch, coffee breaks, and a group dinner on 20 January

If you plan to attend, please contact Elka Mansfield [email protected] to arrange access to MedeA-VASP in advance.
Many thanks to the Materials Chemistry Consortium (MCC) for coordinating this event. We look forward to engaging with the VASP and HPC community in London.

12/23/2025

Materials Design Releases MedeA 3.12 -- Train. Deploy. Discover. https://www.materialsdesign.com/post/materials-design-releases-medea-3-12-train-deploy-discover

Materials Design announces the MedeA 3.12 materials simulation environment, delivering a revolutionary integration of machine learning capabilities that transform materials modeling workflows. The MedeA 3.12 release establishes a comprehensive machine-learned potential ecosystem spanning training, refinement, deployment, and analysis, while introducing powerful new builders for complex microstructures and enhanced tools for materials discovery.

Key Features of MedeA 3.12

-Complete MLP Workflow Integration: Seamless pipeline from VASP MLFF training to LAMMPS deployment with automatic .frc file generation
-Foundational Model Support: GRACE-1L-OMAT, GRACE-2L-OMAT, GRACE-1L-OAM and GRACE-2L-OAM universal machine-learned potentials available for immediate use in LAMMPS
-MLPG Enhancements: Direct fitting of GRACE potentials (1L/2L) within the MLPG module for custom forcefield development
-Advanced MLFF Capabilities: Descriptor reduction, spilling factor quality assessment, and enhanced training set management in VASP
-Perturbation Builder: Systematic generation of diverse training sets with controlled perturbations of lattice parameters, positions, and magnetic moments
-High-symmetry Grain Boundary Builder: Comprehensive CSL database for nine crystal lattice types enabling systematic interface studies
-Enhanced Analysis Tools: New Similarity Analysis for intelligent structure selection from large MLP training datasets
-Temperature-dependent P3C: Advanced polymer property predictions with PEARL library exceeding 3 million repeat units

Description of MedeA 3.12
New Features and Enhancements ..Read more...

Materials Design announces MedeA 3.12, materials simulation environment, delivering a revolutionary integration of machine learning capabilities that transform materials modeling workflows. The MedeA 3.12 release establishes a comprehensive machine-learned potential ecosystem spanning training, refi...

12/22/2025

The dendritic growth of the snowflakes was simulated using Materials Design’s phase field technology.

12/06/2025

Upcoming Webinar: Precision at Scale with Machine-Learned Potentials https://www.materialsdesign.com/webinar-register/precision-at-scale-with-machine-learned-potentials

Machine-learned interatomic potentials (MLPs) have become an indispensable and central part of multiscale modeling by bridging the gap between ab-initio and phase-field approaches. While inheriting the accuracy of DFT from calculations for comprehensive sets of training structures these potentials offer unprecedented capabilities to investigate large and complex atomic structures at long time scales. Thereby they open the door to materials properties and phenomena, which reach beyond the limitations of DFT methods with respect to system sizes and time scales, and at the same time provide a basis for continuum approaches to materials. Here we demonstrate the full integration of MLPs in the MedeA software environment combining efficient ways for full-scale training-set calculations with the MLP Generator to provide potentials for direct use within MedeA. This opens a plethora of capabilities for materials property calculations extending beyond the calculation of energies and forces. The presentation will showcase new results obtained from the latest GRACE potentials for highly accurate electronic properties.

What you will learn:

1 How Machine-Learned Potentials can be generated using the high-throughput capabilities and the MLP Generator of

2 How MLPs can be used within the MedeA software environment to access relevant materials properties at large length and time scales

3 How MLPs can be used to perform real-world materials research including corrosion, phase stability, defect properties, and catalysis



Who should attend:

This webinar is ideal for materials scientists, computational modelers, mechanical and chemical engineers, and researchers working in microstructure evolution, corrosion science, thin film growth, phase transformations, or multiscale modeling. Anyone interested in connecting atomistic and microstructure-scale behavior to better understand and predict material performance over realistic length and time scales will benefit from attending.

Machine-learned interatomic potentials (MLPs) have become an indispensable and central part of multiscale modeling by bridging the gap between ab-initio and phase-field approaches. While inheriting the accuracy of DFT from calculations for comprehensive sets of training structures these potentials o...