Materials Design Inc

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...

11/17/2025

Upcoming : Accessing the Mesoscale with Phase-field Modeling https://bit.ly/47VYNSd
�While atomistic modeling yields enormous insight into how interactions on the nanoscale shape macroscopic properties, a material's behavior is often determined at the micrometer scale over seconds/years. Phase-field modeling provides access to simulating these length and timescales, allowing for investigations of mesoscopic interfaces, spinodal decomposition, and more! Together, we will explore hydrogen pickup and corrosion in zirconium as well as film growth via v***r deposition. With MedeA PhaseField, you not only have access to a powerful simulation tool, but with the whole MedeA Software Environment you can calculate the necessary parameters when desired from first-principles. Please join us to learn more about these powerful capabilities. ��

What You Will Learn:
1. How phase-field modeling uses materials properties to simulate macroscopic behavior

2. How it can be used in real-world applications from phase decomposition and oxidation to film growth under v***r deposition

3. How to use MedeA PhaseField and its integration into the MedeA Software Environment allowing for multiscale modeling

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 continuum-scale behavior to better understand and predict material performance over realistic length and time scales will benefit from attending.

Industries:

While atomistic modeling yields enormous insight into how interactions on the nanoscale shape macroscopic properties, a material's behavior is often determined at the micrometer scale over seconds/years. Phase-field modeling provides access to simulating these length and timescales, allowing for inv...

07/21/2025

Materials Design is hashtag a Finance & Operations Manager
hashtag & hashtag Manager
We are currently looking for a person to support the Finance & Operations team. Under the direction of the CFO, you will be based in our headquarters in Montrouge (92).

Materials Design is Hiring a Finance & Operations Manager

07/08/2025

Back by popular demand! MedeA GIBBS Training http://bit.ly/4ko5G2T – Expand your expertise in Monte Carlo simulations.

Join us for an exclusive online training session focused on MedeA GIBBS, the advanced Monte Carlo simulation engine within the MedeA® atomistic modeling environment. Whether you're new to computational materials science or looking to refine your simulation skills, this session will provide practical insights and hands-on experience in:

-Thermodynamic property calculations
-Phase equilibria and multi-phase simulations
-Sorption modeling and adsorption isotherms
-Workflow integration with other MedeA modules

Date: Thursday, July 17, 2025
Time: 8 AM PT / 11 AM ET / 5 PM CEST
Format: Live virtual training + software access
Fee: $300 | $250 for current maintenance customers

All participants receive a 14-day evaluation license, guided tutorials, and support from expert instructors.

This is a great opportunity to build your simulation skills with a powerful, industry-tested platform.

06/14/2025

Upcoming MedeA GIBBS Training – https://bit.ly/4kGZxji
Expand your expertise in Monte Carlo simulations.

Join us for an exclusive online training session focused on MedeA GIBBS, the advanced Monte Carlo simulation engine within the MedeA® atomistic modeling environment. Whether you're new to computational materials science or looking to refine your simulation skills, this session will provide practical insights and hands-on experience in:

Thermodynamic property calculations

Phase equilibria and multi-phase simulations

Sorption modeling and adsorption isotherms

Workflow integration with other MedeA modules

Date: Thursday, June 26, 2025
Time: 8 AM PT / 11 AM ET / 5 PM CEST
Format: Live virtual training + software access
Fee: $300 | $250 for current maintenance customers
Register by June 24, 2025: [Insert Registration Link]

All participants receive a 14-day evaluation license, guided tutorials, and support from expert instructors.

This is a great opportunity to build your simulation skills with a powerful, industry-tested platform.

05/28/2025

Tomorrow's Webinar: An interview with John Harris, the originator of the Harris functional in density functional theory (DFT), and one of the founders of Materials Design
Please join John Harris and Erich Wimmer for a lively discussion on the origins of density functional theory as we know it today, the development of materials simulation methods, and the founding of Materials Design.
https://www.materialsdesign.com/webinar-register/an-interview-with-john-harris
John Harris is a theoretical physicist recognized for his influential contributions to the development of density functional theory (DFT), and for introducing the Harris functional, a widely referenced approach in computational chemistry and condensed matter physics.
John's academic journey encompasses the University of Sheffield, the University of Toronto, and Jülich Research Center. John's work was the first to introduce a practical approximation that allows for the calculation of total energies using a reference electron density, rather than requiring full self-consistent field iterations. The approach is now known as the Harris functional. The Harris functional is often used as an external perturbation on a variationally obtained reference density, providing corrections to conventional DFT calculations. In addition to his work in DFT, John served as the director of BIOSYM Technologies' Electronic Optical and Magnetic Materials Consortium, and John was one of the pioneering founders of Materials Design.

John Harris is recognized for his unerring ability to simplify complex systems to create understanding. Please join John and Erich for a fascinating and thought provoking conversation!