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cond-mat.mtrl-sci2024
Adaptable Method for Crystal Design across Diverse Constraints and Objectives with Pretrained Property Predictors
Akihiro Fujii, Yoshitaka Ushiku, Koji Shimizu +2
Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics. Practical design must satisfy multiple properties and physical con…
cond-mat.mtrl-sci2024
Machine-learning potential for phonon transport in AlN with defects in multiple charge states
Ying Dou, Koji Shimizu, Jesús Carrete +2
Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transpo…