A machine-learned interatomic potential for BaZrS3 models amorphous, grain-boundary, and polycrystalline structures, with simulated XRD, PDF, and EXAFS matching experiment.
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Machine-learning-driven modelling of amorphous and polycrystalline BaZrS$_{3}$
A machine-learned interatomic potential for BaZrS3 models amorphous, grain-boundary, and polycrystalline structures, with simulated XRD, PDF, and EXAFS matching experiment.