Modeling crystal defects using defect informed neural networks

Abstract Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase interaction complexity, posing particular challenges f...

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Bibliographic Details
Main Authors: Ziduo Yang, Xiaoqing Liu, Xiuying Zhang, Pengru Huang, Kostya S. Novoselov, Lei Shen
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-025-01728-w
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