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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…
cond-mat.mtrl-sci2024
Experiment-driven atomistic materials modeling: A case study combining X-ray photoelectron spectroscopy and machine learning potentials to infer the structure of oxygen-rich amorphous carbon
Tigany Zarrouk, Rina Ibragimova, Albert P. Bartók +1
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous confi…