Bulletin of the American Physical Society
22nd Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter
Volume 67, Number 8
Monday–Friday, July 11–15, 2022; Anaheim, California
Session W03: Molecular Dynamics Simulations of Metals
4:00 PM–5:30 PM,
Thursday, July 14, 2022
Anaheim Marriott
Room: Platinum 1
Chair: Matthew Kroonblawd, Lawrence Livermore Natl Lab
Abstract: W03.00002 : Molecular Dynamics of High Pressure Tin Phases II: Machine Learned Interatomic Potential Development
4:15 PM–4:30 PM
Presenter:
Mary Alice
(Sandia National Laboratories)
Authors:
Mary Alice
(Sandia National Laboratories)
Ben Nebgen
(Los Alamos Natl Lab)
Kipton M Barros
(Los Alamos Natl Lab)
John D Shimanek
(The Pennsylvania State University)
Alice Allen
(Los Alamos National Laboratory)
Aidan P Thompson
(Sandia National Laboratories)
Saryu J Fensin
(Los Alamos Natl Lab)
J Matthew D Lane
(Sandia National Laboratories)
In this second talk, we will describe the development of new machine learned interatomic potentials (ML-IAPs) for high-pressure tin phases using two different methodologies and training sets. We compare and contrast the performance of three different ML-IAP frameworks: Spectral Neighbor Analysis Potential (SNAP),Accurate Neural Network Engine for Molecular Energies (ANI), and Hierarchical Interacting Particle Neural Network (HIPNN). Each framework will be trained to two different datasets, each generated with a different collection paradigm. One dataset relies on common structures inferred from equilibrium and defect properties, while the other is generated using an automated methodology which attempts to maximize training set value. The resulting potentials were then compared on a variety of tin material properties such as cold curves, elastic constants, stacking fault energies, etc. Results of the comparison will be presented along with a discussion on how the generation of the training data set impacts the potential performance.
Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA-0003525.
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