Discover how automated high-throughput Molecular Dynamics (MD) and Monte Carlo (MC) workflows enable accurate prediction of gas sorption, isotherms, and polymer swelling in industrial polymer systems. This webinar demonstrates how molecular simulations accelerate material selection, membrane and packaging design, and process optimization while reducing experimental screening effort and time-to-results.

Recent advances in computational materials science are increasingly driven by multiscale modeling, machine learning, and major improvements in theoretical frameworks and computational performance. Artificial intelligence plays an ever more central role in materials discovery and optimization by enabling systematic screening, accelerated exploration of configurational space, and quantitative property prediction. However, machine learning approaches rely on high‑quality, materi

ACEworks  and Materials Design are rolling forward their successful collaboration with the full integration of the GRACEmaker code of ACEworks in the MedeA  computational environment. The GRACEmaker code is based on the Graph Atomic Cluster Expansion (GRACE), one of the most advanced methods for the generation of Machine-Learned Potentials (MLPs). MedeA 3.12  provides comprehensive support of the leading GRACE 1L and 2L potentials in MedeA  LAMMPS . This includes access to t

The shift from physical laboratories to in-silico research has transformed materials science, with the Vienna Ab initio Simulation Package (VASP) at its core. As the world’s most widely used density functional theory (DFT) code, VASP drives digital twins, machine learning, and GPU-accelerated simulations on leading supercomputers. MedeA uniquely integrates VASP with workflow automation, job management, and analysis, enabling productive, reproducible, and scalable materials di

Join this webinar to see how highly efficient software such as VASP, unprecedented compute power, and intuitive multiscale modeling have made computational materials science central to R&D. Learn how these tools can optimize electronic devices, engineer organic–inorganic interfaces, unravel reaction mechanisms, study hydrogen diffusion, tailor polymer properties, and predict stress in PVD-grown thin films.

We are excited to announce our participation and support for the  MC C-VASP Workshop 2026,  taking place  January 19–21, 2026  at the  LSBU Hub, London South Bank University . This workshop is designed for both  new and experienced users of VASP  on  ARCHER2 HPC  and other UK high-performance computing platforms. It will bring together  VASP users, developers, and HPC experts  to share best practices, troubleshoot challenges, and explore recent VASP features and their impleme

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, refinement, deployment, and analysis, while introducing powerful new builders for complex microstructures and enhanced tools for materials discovery.

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

Join this webinar and explore how MLPs extend DFT accuracy to large, complex systems and long time scales. Learn how MedeA’s MLP Generator streamlines training, enables advanced materials-property predictions, and supports real-world research in corrosion, phase stability, defects, and catalysis. Ideal for scientists and engineers in multiscale modeling.

Advancing Corrosion-Resistant Alloys Through Multiscale Modeling and Machine Learning At the 19th Middle East Corrosion Conference in Dhahran, Alexander Mavromaras presented how our understanding of corrosion can be improved through multiscale modeling, combining advanced electronic structure computations and atomistic modeling with continuum phase-field simulations , AI, and machine learning to achieve quantitative predictions and design corrosion-resistant materials. Corro

This webinar will provide the tools and insights to enhance your polymer research and design using molecular modeling and data science

Materials Design is Hiring a Finance & Operations Manager

This session will focus specifically on MedeA GIBBS, a powerful Monte Carlo simulation engine that employs state-of-the-art techniques and methods to compute material properties. Participants will be introduced to the advanced capabilities of this tool and learn how to leverage them for accurate property calculations.

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.

Most Viewed Article: Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling - Congratulations to Benoit Minisini

Join Materials Design on May 20, 2025, for an online MedeA High-Throughput Training session. This 4-hour session will guide participants through MedeA’s powerful high-throughput capabilities, covering topics such as structure databases, mechanical properties of ceramics, melting point determination, and polymer property calculations. Whether you're a beginner or experienced user, this session offers hands-on practice, expert guidance, and valuable insights to master MedeA's a

This study uses the MedeA software to predict the thermo-mechanical properties of sustainable resins. By combining quantum mechanics and molecular dynamics, MedeA enables accurate simulations of material behavior. The results highlight its reliability and potential in designing eco-friendly polymer systems for both research and industrial applications.

The webinar explores how materials modelers can use multiscale computations to advance nuclear fusion.

Dr. Liu’s presentation, titled “Advancing the Semiconductor Industry Through Multiscale Materials Simulation – A Materials Design Perspectiv

Materials Design announces the launch of the Fusion Alliance, a global collaboration aimed at advancing multiscale materials modeling