Validation workflow for machine learning interatomic potentials for complex ceramics

K Ghaffari and S Bavdekar and DE Spearot and G Subhash, COMPUTATIONAL MATERIALS SCIENCE, 239, 112983 (2024).

DOI: 10.1016/j.commatsci.2024.112983

The number of published Machine Learning Interatomic Potentials (MLIPs) has increased significantly in recent years. These new data-driven potential energy approximations often lack the physics-based foundations that inform many traditionally-developed interatomic potentials and hence require robust validation methods for their accuracy, computational efficiency, and applicability to the intended applications. This work presents a sequential, three-stage workflow for MLIP validation: (i) preliminary validation, (ii) static property prediction, and (iii) dynamic property prediction. This material- agnostic procedure is demonstrated in a tutorial approach for the development of a robust MLIP for boron carbide (B4C), a widely employed, structurally complex ceramic that undergoes a deleterious deformation mechanism called 'amorphization' under high-pressure loading. It is shown that the resulting B4C MLIP offers a more accurate prediction of properties compared to the available empirical potential.

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