Structural Fingerprinting of Crystalline Materials from XRD Patterns Using Atomic Cluster Expansion Neural Network and Atomic Cluster Expansion

Structural Fingerprinting of Crystalline Materials from XRD Patterns Using Atomic Cluster Expansion Neural Network and Atomic Cluster Expansion

This study introduces a novel contrastive learning-based X-ray diffraction (XRD) analysis framework, an SE(3)-equivariant graph neural network (E3NN) based Atomic Cluster Expansion Neural Network (EACNN), which reduces the strong dependency on databases and initial models in traditional methods. By...

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Bibliographic Details
Main Authors: Xiao Zhang, Xitao Wang, Shunbo Hu
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Applied Sciences
Subjects:
contrastive learning
SE(3)-equivariant graph neural networks
low-symmetry crystal systems
Online Access:https://www.mdpi.com/2076-3417/15/11/5851
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