Agenda

The Materials Design User Group Meeting represents a unique opportunity to interact with colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.

The Plenary Sessions and Training Sessions will be open to all registrants in 2022. Sessions cover a broad range of research and modeling areas that will educate and inspire.

Speakers include:

 

  • Prof. Jörg Behler

  • Dr. Jozef Bicerano

  • Prof. Jeffrey Grossman

  • Prof. Georg Kresse

  • Dr. Carla Verdi

Register for the UGM.

Learn about our Plenary Speakers.

October 4, 2022

plenary
Materials Innovations for Chemical Separations
Materials Innovations for Chemical Separations

Jeffrey Grossman

October 4, 2022, 1:00 PM EDT / 10:00 AM PDT

This lecture will address the impact of materials design in selected representative applications.

October 6, 2022

training
MedeA Training: Simulations of Gas Separation Through Nanofiltration
MedeA Training: Simulations of Gas Separation Through Nanofiltration

Rene Windiks

October 6, 2022, 8:00 AM PDT

This training session will focus on an atomic scale approach to simulate a pressure-driven gas separation process involving a nanoporous polymer membrane.

October 12, 2022

plenary
Atomistic Simulations with High-Dimensional Neural Network Potentials
Atomistic Simulations with High-Dimensional Neural Network Potentials

Jörg Behler

October 12, 2022, 11:00 AM EDT / 8:00 AM PDT

In this talk, the evolution of MLPs will be illustrated using high-dimensional neural networks, an important and frequently used type of MLPs. Some examples concerning their applicability will be presented.

October 13, 2022

training
MedeA Training: Generating and Applying Machine-Learned Potentials with MedeA
MedeA Training: Generating and Applying Machine-Learned Potentials with MedeA

David Reith

October 13, 2022, 8:00 AM PDT

This session introduces MedeA's Machine-Learned Potential Generator (MLPG), which allows to generate MLPs in a highly efficient manner for a given set of training structures.

October 18, 2022

plenary
Δ-Machine Learning Beyond DFT: from Phase Transitions to Quantum Paraelectricity and CO Adsorption
Δ-Machine Learning Beyond DFT: from Phase Transitions to Quantum Paraelectricity and CO Adsorption

Georg Kresse

October 18, 2022, 10:00 AM EDT / 7:00 AM PDT

This talk will discuss the on-the-fly learning technique implemented in VASP, based on molecular dynamics and Bayesian
inference, and a Δ-machine learning approach.

October 20, 2022

training
MedeA Training: On-the-fly Machine-Learning Forcefields with MedeA VASP
MedeA Training: On-the-fly Machine-Learning Forcefields with MedeA VASP

Shubham Pandey

October 20, 2022, 8:00 AM PDT

This UGM training session will demonstrate the recent machine learning force field (MLFF) capability using MedeA VASP.

October 25, 2022

plenary
Interview with Dr. Jozef Bicerano
Interview with Dr. Jozef Bicerano

Erich Wimmer

October 25, 2022, 10:00 AM EDT / 7:00 AM PDT

In this interview, Dr. Bicerano will tell us about his career, his experience in industry, and the growing impact of computer simulations.

October 27, 2022

training
MedeA Training: Multiscale Modeling of Polymers Using the MedeA Environment
MedeA Training: Multiscale Modeling of Polymers Using the MedeA Environment

Marianna Yiannourakou

October 27, 2022, 8:00 AM PDT

We will demonstrate how to build both atomistic and coarse-grained models of polymers using the amorphous builder, and how to run simulations with the LAMMPS and Gibbs molecular dynamics and Monte Carlo codes.