colabfit/GST_GAP_22_refitted
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/GST_GAP_22_refitted
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资源简介：
GST GAP 22 refitted数据集是使用PBE功能重新计算的GST_GAP_22模型的训练数据集。该数据集包含准二元GeTe-Sb2Te3（GST）化学组成线上相变材料的配置。这些数据被用于训练机器学习原子间势能模型，以在真实设备条件下模拟一系列锗-锑-碲组成。数据集包含的元素有锗(Ge)、锑(Sb)和碲(Te)，并且包括了能量、原子力和柯西应力等属性。
The GST GAP 22 refitted dataset is a training dataset for the GST_GAP_22 model recalculated using the PBE functional. It contains configurations of phase-change materials on the quasi-binary GeTe-Sb2Te3 (GST) line of chemical compositions. These data are used to train a machine learning interatomic potential model to simulate a range of germanium-antimony-tellurium compositions under realistic device conditions. The dataset includes elements such as germanium (Ge), antimony (Sb), and tellurium (Te), and properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
