About this Abstract |
Meeting |
2024 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 |
Cluster Expansion Approximation Accelerated by a Graph Neural Network Regressor. |
Author(s) |
Guillermo Vazquez Tovar, Daniel Sauceda, Raymundo Arróyave |
On-Site Speaker (Planned) |
Guillermo Vazquez Tovar |
Abstract Scope |
The CE Method is an efficient approximation for the energetics of a solid solution but for some multi-component systems, the cost of generating training data via DFT calculations is too expensive. Therefore, the main drive in CE research is cluster and structure selection. We propose a shortcut where the cost of calculating fitting parameters is decreased exponentially. We first fine-tune a GNN to a subset of DFT calculations at each ionic step. After we train this model, so it returns accurate values for the final structure’s volume and energy for a relaxation run, we sample thousands of structures. We then fit a CE model to the GNN-relaxer obtained energies. As expected, we find that by generating enough training structures, we overcome overfitting and obtain a CE with an RMSE lower than 10 meV/atom. We present the following test cases for this framework: (Hf,Ti,Zr)B2 diboride system and the MnSn(Co,Ni) Heusler system. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |