Sensitivity benchmarks of structural representations for atomic-scale machine...

This dataset contains three sets of CH4 geometries that are distorted along special directions, to reveal the sensitivity to atomic displacements of structural descriptors used...本数据集包含三组沿特定方向发生畸变的甲烷（CH4）几何构型，旨在揭示所用结构描述符对原子位移的敏感性……