Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria
By combining experimental data with density functional theory-based ab initio molecular
dynamics modeling, this work provides evidence that nonclassical electrostriction in …
dynamics modeling, this work provides evidence that nonclassical electrostriction in …
Neural network based analysis of multimodal bond distributions using extended x-ray absorption fine structure spectra
Knowledge of the local coordination environment around atomic species in functional
materials is critical for understanding their mechanisms of operation. Heterogeneous …
materials is critical for understanding their mechanisms of operation. Heterogeneous …
[HTML][HTML] Neural network interatomic potentials for open surface nano-mechanics applications
Material characterization in nano-mechanical tests may provide information on the potential
heterogeneity of mechanical properties. Here, we develop a robust neural-network …
heterogeneity of mechanical properties. Here, we develop a robust neural-network …
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
We present a differentiable formalism for learning free energies that is capable of capturing
arbitrarily complex model dependencies on coarse-grained coordinates and finite …
arbitrarily complex model dependencies on coarse-grained coordinates and finite …