Materials Design Inc

10/04/2026

Tuesday's Webinar https://www.materialsdesign.com/webinars: Ab-initio and Two-layer Graph Atomic Cluster Expansion (GRACE-2L) Universal Machine Learning Interatomic Potential (uMLIP) Modeling of Wurtzite AlScN and AlBN Piezoelectric Systems for Predicting their Temperature-dependent Electronic Properties in Thin Film Bulk Acoustic Wave Devices

In the present study is focused on the properties of acoustic wave devices. We employ ab-initio simulations to calculate the full set of piezoelectric, mechanical, and acoustic properties of Al1−xScxN (0≤x≤0.5, AlScN) and Al1−xBxN (0≤x≤0.5, AlBN), incorporating temperature affects from 200K to 500K [1, 2]. The measured phase velocities and piezoelectric coupling coefficients, kt2 from Al1−xScxN (0.31≤x≤0.38, AlScN) based Thin Film Bulk Acoustic Wave Devices at 5-7 GHz allowed good consistency when comparing with ab-initio simulated piezoelectric and stiffness tensors. Two-layer Graph Atomic Cluster Expansion (GRACE-2L) Universal Machine Learning Interatomic Potential (uMLIP) ) trained on the Meta Open Materials 2024 (OMat24) dataset, was utilized in predicting e33, k2, C33 and lattice densities from 200K to 500K temperature range for Al1−xBxN (0≤x≤0.5, AlBN).

This Session Will Cover
Ab-initio modeling of AlScN and AlBN using DFT and VASP 6.5.1.
Temperature-dependent piezoelectric, mechanical, and acoustic properties.

Comparison of simulated results with experimental measurements from Thin Film Bulk Acoustic Wave (BAW) devices operating at 5–7 GHz.

Application of GRACE-2L machine learning interatomic potentials to predict key AlBN material properties from 200 K to 500 K.
Integrating first-principles simulations, experimental validation, and machine learning for advanced materials research.

Who Should Attend?
This webinar is designed for materials scientists, computational physicists, electrical engineers, and researchers working in piezoelectric materials, semiconductors, RF technologies, acoustic devices, and AI-driven materials modeling.

Join Ivo Koutsaroff to explore how first-principles simulations and machine learning can support the prediction and understanding of advanced piezoelectric materials for next-generation acoustic devices. Technologies Corp.

10/02/2026

Next Week's 2026 MedeA ONLINE User Group Meeting
https://www.ugm.materialsdesign.com/

Meet Our Esteemed Speakers:
Professor Georg Kresse - The University of Vienna and VASP Software GmbH, Austria
Professor Ralf Drautz - ACEworks and Ruhr University Bochum-University of Bochum, Germany
Dr. Ivo Koutsaroff - Akoustis Technologies Corp. and SpaceX, USA
Asst. Professor Seán Kavanagh - University of Cambridge Yusuf Hamied Department of Chemistry, England
-Plenary Sessions open to everyone-

We are excited to announce that the MedeA User Group Meeting (UGM) will be held this October with a series of engaging online hashtag , followed by limited-space interactive MedeA materials modeling environment sessions. These sessions will take place on Tuesdays and Thursdays from October 6 to October 29. Do not miss this opportunity to dive deep into simulation capabilities and gain valuable hands-on experience!

The interactive sessions will focus on a diverse array of simulation capabilities and will align closely with the topics discussed in the webinars. Expect hands-on guidance from leading experts from Materials Design, providing a unique opportunity to broaden your understanding of computational materials science.

Key Highlights:

Innovative Plenary Presentations: Gain insights into the latest advancements in computational materials science from renowned experts.

Interactive Training: Participate in hands-on sessions designed to enhance your skills with direct support from our team.

MedeA Demonstration: Connect with our team for an online demonstration of MedeA. Whether you’re a current user looking to expand how you use the platform or exploring MedeA for the first time, this session provides a practical look at its capabilities and how they work together.

We look forward to your participation and are excited to connect with you virtually this October!

08/27/2026

Webinar: Modeling Defects in Solids with DFT, doped and ShakeNBreak https://bit.ly/4zynIs6
First-principles simulations of atomic and electronic structure in solids offer a powerful route to predict and understand material properties. This is particularly relevant for point defects, which can dramatically affect material properties yet remain challenging to characterize experimentally.

Recent years have seen significant advances in both computational methodologies and associated toolkits for modeling defect behavior. In this webinar, we’ll introduce the typical defect modeling workflow using Density Functional Theory (DFT) and explore collaborative efforts that are making defect calculations more robust, reproducible, and efficient.

Join Seán Kavanagh and Shubham Pandey in this webinar. The webinar will cover the ShakeNBreak approach for navigating complex defect configurational landscapes and identifying ground-state defect structures, as well as doped, a Python package designed for robust and reproducible defect supercell calculations. It will also explore the modeling of non-radiative charge capture processes at defects in semiconductors.

Time permitting, they’ll finish with a look at recent efforts to accelerate these workflows using machine-learning approaches—highlighting their exciting potential while also considering current limitations in accuracy and reliability.

What you will learn:
-How DFT is used to model point defects in solids
The key steps in a typical computational defect modeling workflow
-How ShakeNBreak helps identify ground-state defect structures and navigate complex configurational landscapes
-How doped enables robust and reproducible charged-defect supercell calculations
-How first-principles methods can model non-radiative charge capture at semiconductor defects
-Where machine learning can accelerate defect calculations—and where challenges remain

Who should attend:
This webinar will be valuable for materials scientists, computational chemists, physicists, semiconductor researchers, DFT practitioners, graduate students, and R&D professionals interested in point defects, electronic structure, materials modeling, and computational materials discovery

08/27/2026

Webinar: Modeling Defects in Solids with DFT, doped and ShakeNBreak https://bit.ly/4zynIs6
First-principles simulations of atomic and electronic structure in solids offer a powerful route to predict and understand material properties. This is particularly relevant for point defects, which can dramatically affect material properties yet remain challenging to characterize experimentally.

Recent years have seen significant advances in both computational methodologies and associated toolkits for modeling defect behavior. In this webinar, we’ll introduce the typical defect modeling workflow using Density Functional Theory (DFT) and explore collaborative efforts that are making defect calculations more robust, reproducible, and efficient.

Join Seán Kavanagh and Shubham Pandey in this webinar. The webinar will cover the ShakeNBreak approach for navigating complex defect configurational landscapes and identifying ground-state defect structures, as well as doped, a Python package designed for robust and reproducible defect supercell calculations. It will also explore the modeling of non-radiative charge capture processes at defects in semiconductors.

Time permitting, they’ll finish with a look at recent efforts to accelerate these workflows using machine-learning approaches—highlighting their exciting potential while also considering current limitations in accuracy and reliability.

What you will learn:
-How DFT is used to model point defects in solids
The key steps in a typical computational defect modeling workflow
-How ShakeNBreak helps identify ground-state defect structures and navigate complex configurational landscapes
-How doped enables robust and reproducible charged-defect supercell calculations
-How first-principles methods can model non-radiative charge capture at semiconductor defects
-Where machine learning can accelerate defect calculations—and where challenges remain

Who should attend:
This webinar will be valuable for materials scientists, computational chemists, physicists, semiconductor researchers, DFT practitioners, graduate students, and R&D professionals interested in point defects, electronic structure, materials modeling, and computational materials discovery

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.