The talk will highlight the importance of first principles calculations in understanding proton-exchanged zeolite catalysts, focusing on DFT, AIMD, and advanced methods like RPA and MLPT to improve reaction mechanism predictions and explore bio-sourced molecule transformations.

This tour will showcase MedeA's capabilities for simulating catalytic activity in proton-exchanged zeolites, including molecular dynamics with machine-learned forcefields and calculating reaction pathways and transition states using density functional and post-DFT methods.

Sixty years of academic collaboration and thirty years of commercialization have led to the development of the Materials Genome, a mature technology in computational materials design. The national Materials Genome Initiative has driven global interest and adoption by U.S. corporations, facilitating innovations in manufacturing methods like 3D printing and significantly compressing the materials development cycle.

In this session, we will demonstrate the simulation for metals within MedeA, including predicting the melting point of aluminum with high precision and modeling realistic metal/alloy grain structures using Microstructure Builder based on the Seed & Growth approach

In this interview, Professor Sir Richard Catlow will tell us about his career that led to these accomplishments, his experience in industry, and the growing impact of computer simulations.

In this session, we will discuss how to generate a machine-learned potential and apply it to compute the phononic contribution to the thermal conductivity via large-scale atomistic simulations using LAMMPS.

This presentation will cover the current status of VASP development and the vision for the future. In particular, one of the biggest new features of the upcoming VASP release will be highlighted: electron-phonon interactions from first principles.

MedeA training session focusing on VASP. This training session will demonstrate how to generate on-the-fly machine learning forcefields for the NiSi-Si system, focusing on studying diffusion and thermal expansion through simulations of bulk phases and NiSi structures.