About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Advancing Automated Classification of Crystallographic Structures Using Synthetic Two-Dimensional X-Ray Diffraction Patterns and Deep Learning |
Author(s) |
Ayoub Shahnazari, Zeliang Zhang, Sachith Dissanayake, Chenliang Xu, Niaz Abdolrahim |
On-Site Speaker (Planned) |
Ayoub Shahnazari |
Abstract Scope |
Two-Dimensional X-Ray Diffraction (2D XRD) is a powerful technique for analyzing material structures, offering more detailed information than traditional 1D XRD. Our project focuses on generating synthetic 2D XRD spot patterns for single crystals to facilitate automated classification of crystal systems and space groups via deep learning. The scarcity of large experimental datasets poses a significant challenge, which we address by creating comprehensive synthetic datasets from 177,000 CIF entries in the ICSD. Our AutoDiffraction Pipeline (ADP) converts real space to reciprocal space, defines zonal regions, and calculates diffraction intensities. Utilizing deep learning methods, the pipeline supports data completion, purification, and prediction. This work advances automated classification of crystal systems and space groups, enhancing the efficiency and precision of materials analysis. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |