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cond-mat.mtrl-sci2026
Reproducible capillary fluctuation analysis of solid-liquid interfaces for stiffness and anisotropy calculations
Kai Liu, Douglas E. Spearot, Damien Tourret
The capillary fluctuation method (CFM) is widely used to compute solid--liquid interfacial properties from atomistic simulations, but its accuracy depends on choices in interface c…
cond-mat.mtrl-sci2024★ 13 cited
Validation Workflow for Machine Learning Interatomic Potentials for Complex Ceramics
Kimia Ghaffari, Salil Bavdekar, Douglas E. Spearot +1
The number of published Machine Learning Interatomic Potentials (MLIPs) has increased significantly in recent years. These new data-driven potential energy approximations often lac…