Accelerating search for the polar phase stability of ferroelectric oxide by machine learning

Accelerating search for the polar phase stability of ferroelectric oxide by machine learning

Machine learning emerges to accelerate first-principles calculations in materials discovery and property prediction, but developing high-accuracy prediction models requires training on large datasets of relaxed structures, which can be computationally expensive. Besides, the crystal structure predic...

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Bibliographic Details
Main Authors: Md Mokhlesur Rahman, Shazia Janwari, Minsu Choi, Umesh V. Waghmare, Jaichan Lee
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Materials & Design
Subjects:
Machine learning
Crystal graph convolutional neural network
Ferroelectric perovskite oxide
Density functional theory
Polarity
Phase diagram
Online Access:http://www.sciencedirect.com/science/article/pii/S0264127523009346

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http://www.sciencedirect.com/science/article/pii/S0264127523009346

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