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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/15/11/5851 |
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