Applications and training sets of machine learning potentials

Applications and training sets of machine learning potentials

Recently, machine learning potentials (MLPs) have been attracting interest as an alternative to the computationally expensive density-functional theory (DFT) calculations. The data-driven approach in MLPs requires carefully curated training datasets, which define the valid domain of simulations. The...

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Bibliographic Details
Main Authors: Changho Hong, Jaehoon Kim, Jaesun Kim, Jisu Jung, Suyeon Ju, Jeong Min Choi, Seungwu Han
Format: Article
Language:English
Published: Taylor & Francis Group 2023-10-01
Series:Science and Technology of Advanced Materials: Methods
Subjects:
machine learning potential
training set
potential energy surface
density functional theory
molecular dynamics
Online Access:http://dx.doi.org/10.1080/27660400.2023.2269948

Internet

http://dx.doi.org/10.1080/27660400.2023.2269948

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