Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session S46: Emerging Trends in Molecular Dynamics Simulations and Machine Learning I
8:00 AM–11:00 AM,
Thursday, March 17, 2022
Room: McCormick Place W-470A
Sponsoring
Units:
DCOMP GDS DSOFT DPOLY
Chair: Priya Vashishta, University of Southern California
Abstract: S46.00004 : A Critical Assessment of Neural Network Potentials for Water and the Role of Nuclear Quantum Effects through the Van Hove Correlation Function*
9:00 AM–9:12 AM
Presenter:
Murali Gopal Muraleedharan
(Oak Ridge National Laboratory)
Authors:
Murali Gopal Muraleedharan
(Oak Ridge National Laboratory)
Paul Kent
(Oak Ridge National Lab)
[1] Wang, Han, et al. "DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics." Computer Physics Communications 228 (2018): 178-184.
[2] Batzner, Simon, et al. "Se (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials." arXiv preprint arXiv:2101.03164 (2021).
[3] Iwashita, Takuya, et al. "Seeing real-space dynamics of liquid water through inelastic x-ray scattering." Science advances 3.12 (2017): e1603079.
*This research was sponsored by the Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2025 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700