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cond-mat.mtrl-sci2025★ 1 cited
Molecular augmented dynamics: Generating experimentally consistent atomistic structures by design
Tigany Zarrouk, Miguel A. Caro
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sa…
cond-mat.mtrl-sci2025★ 1 cited
Linear-scaling calculation of experimental observables for molecular augmented dynamics simulations
Tigany Zarrouk, Miguel A. Caro
Aligning theoretical atomistic structural models of materials with available experimental data presents a significant challenge for disordered systems. The configurational space to…