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cond-mat.mtrl-sci2026
SevenNet-Polar for MultiTask Prediction of Energy, Forces, Stress, and Born Effective Charges: Development and Application to ZrO, LiPO, and Perovskites
Anh Khoa Augustin Lu, Shungo Arai, Yutack Park +3
Accurate prediction of the Born effective charge (BEC) tensor is crucial for modeling materials under electric fields but remains computationally expensive. To bridge this gap, we…
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…