MRM2023/IUMRS-ICA2023

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Oral Session

A. Fundamentals » [A-5] Advanced Algorithms and Tools for Materials Informatics

[A5-O101] Oral 101

Mon. Dec 11, 2023 1:30 PM - 4:00 PM Session 2 (Room C-2)

Chair: Hiori Kino (NIMS), Milica Todorović (University of Turku), Tetsuya Fukushima (AIST)

3:00 PM - 3:15 PM

[A5-O101-06] Constructing Reactive Neural Network Potentials for Simulating TiN Atomic Layer Deposition

*Hyungmin An1, Jisu Jung1, Jisu Kim1, Jaesun Kim1, Seungwu Han1 (1. Seoul National Univ. (Korea))

Keywords:neural network potential, active learning, atomic layer deposition, saddle point search, density functional theory

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