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Machine learning-based discovery of vibrationally stable materials

Engineering and Technology

Machine learning-based discovery of vibrationally stable materials

S. A. Tawfik, M. Rashid, et al.

This paper presents a groundbreaking machine learning approach developed by Sherif Abdulkader Tawfik and colleagues to predict the vibrational stability of materials, a key aspect in material synthesizability. The classifier they created acts as a swift alternative to traditional computational methods, promising to enhance material database searches significantly.

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Playback language: English
Abstract
This paper introduces a machine learning approach to predict the vibrational stability of materials, a crucial factor in material synthesizability. Using a dataset of approximately 3100 materials, the authors trained a classifier to distinguish between vibrationally stable and unstable materials. This classifier offers a significantly faster alternative to computationally expensive first-principles calculations, potentially serving as a valuable filtering tool for online material databases.
Publisher
npj Computational Materials
Published On
Jan 11, 2023
Authors
Sherif Abdulkader Tawfik, Mahad Rashid, Sunil Gupta, Salvy P. Russo, Tiffany R. Walsh, Svetha Venkatesh
Tags
machine learning
vibrational stability
materials
classifier
synthesizability
computational methods
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