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 |
Rapid Crystal Structure Prediction with the Aid of AI Generative Model and Descriptor Based Optimization |
Author(s) |
Qiang Zhu, Osman Goni Ridwan |
On-Site Speaker (Planned) |
Qiang Zhu |
Abstract Scope |
In recent years, first-principles crystal structure prediction has become a popular tool for designing new materials. However, these approaches often require extensive sampling of a large configuration space through expensive energy minimization methods based on either force fields or quantum mechanical simulations. In this work, we present an alternative approach for predicting plausible crystal packing using emerging AI generative models and machine learning descriptors. Specifically, we develop a symmetry-informed AI generative model that rapidly generates high-quality trial structures by learning crystallographic knowledge from existing materials data. These structures are then optimized using a metric of similarity to reference machine learning structure descriptors, rather than traditional energy-based optimization. The effectiveness of this new approach is demonstrated through its application to several well-known carbon and zeolite systems. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Machine Learning |