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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-sci2026
An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations
Yutack Park, Yeonwoo Chung, Jinmu You +3
Traditionally, atomistic simulation has been constrained by the computational scaling limits of ab initio methods and the parameterization overhead of empirical force fields. The r…