Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session K62: Emerging Trends in Molecular Dynamics Simulations and Machine Learning III
3:00 PM–6:00 PM,
Tuesday, March 7, 2023
Room: Room 417
Sponsoring
Unit:
DCOMP
Chair: Ken-ichi Nomura, University of Southern California
Abstract: K62.00004 : An unsupervised data mining methodology for analysis of molecular dynamics sampling of local coordination*
4:00 PM–4:12 PM
Presenter:
Fabrice Roncoroni
(Lawrence Berkeley National Laboratory)
Authors:
Fabrice Roncoroni
(Lawrence Berkeley National Laboratory)
Ana Sanz Matias
(Lawrence Berkeley National Laboratory)
Siddharth Sundararaman
(Lawrence Berkeley National Laboratory)
David Prendergast
(Lawrence Berkeley National Laboratory)
The tool is written in python, leverages available open-source data science modules and integrates with the Atomic Simulation Environment (ASE).
*This work was supported by the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy (DOE). Simulations and theoretical analysis were executed as part of a user project at the Molecular Foundry, supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. DOE under Contract No. DE-AC02-05CH11231.
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