CCMS Summer Institute Lecture 2022

Graphs are a natural way to represent atoms and bonds. In this lecture titled “Mathematical Graphs as a Representation for Materials”, Prof Shyue Ping Ong introduces the basics of graph deep learning and its application in materials science. MatErials Graph Networks (MEGNet) models have immense flexibility and expressiveness that can be adapted to datasets of diverse quality and quantity. We also demonstrate how the application of simple principles like energy minimization or interatomic development with materials graph models with 3-body interactions (M3GNet) can be used in the discovery of new materials **without** ab initio calculations, paving the way for massive-scale computational materials design. Prof Ong also introduces the matterverse.ai initiative, an open initiative to use ML to greatly expand the explorable matterverse. This lecture also includes two hands-on tutorials using Google Colab to demonstrate key concepts and the application of MEGNet and M3GNet models for property predictions and crystal structure relaxation. This Lecture is part of the Lawrence Livermore National Laboratory (LLNL) Computational Chemistry & Materials Science (CCMS) Summer Institute held from June 6 to August 12, 2022. The program offers graduate students the opportunity to work directly with leading LLNL researchers on the development and application of cutting-edge methods […]

Li10SnP2S12 experimentally verified

A recent publication in JACS, “Li10SnP2S12: An Affordable Lithium Superionic Conductor” (http://pubs.acs.org/doi/abs/10.1021/ja407393y ) provides experimental validation of one of Prof Ong’s computational predictions. In an paper published in Energy and Environmental Science earlier this year, Prof Ong and colleagues predicted using advanced ab initio molecular dynamics simulations that Sn substitution for Ge in the Li10GeP2S12 superionic conductor would result in a material with similar ionic conductivity at a substantially reduced cost. Check out the computational paper in our publications section and hit the link above for the experimental paper.