Crystal Tensor Properties Dataset
收藏arXiv2025-09-30 收录
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https://github.com/divelab/AIRS
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资源简介：
该数据集专注于晶体张量属性，包括介电、压电和弹性张量，这些数据是从JARVIS-DFT数据库中精心挑选出来的。该数据集确保了属性与结构之间的一致性，张量属性的计算采用了一致的密度泛函理论核心。对于介电和压电张量，样本数量少于5,000个；而弹性张量的样本数量则少于15,000个。该数据集的任务是预测晶体张量属性。
This dataset focuses on crystalline tensor properties, including dielectric, piezoelectric and elastic tensors, which are meticulously curated from the JARVIS-DFT database. Consistency between the tensor properties and corresponding crystal structures is ensured, and all tensor property calculations are conducted using a unified density functional theory (DFT) framework. The number of samples for dielectric and piezoelectric tensors is less than 5,000, while that for elastic tensors is fewer than 15,000. The task of this dataset is to predict crystalline tensor properties.
提供机构：
JARVIS-DFT database
