SevenNet-Polar for MultiTask Prediction of Energy, Forces, Stress, and Born Effective Charges: Development and Application to ZrO${}_2$, Li${}_3$PO${}_4$, 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…