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born effective charge 1graph neural networks 1high-throughput simulation 1molecular dynamics 1multitask learning 1

From the 1 of 1 linked paper with an AI index.

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1 paper

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

The paper introduces SevenNet-Polar, an equivariant graph neural network that simultaneously predicts energy, forces, stress, and Born effective charge tensors with high accuracy,…