MBTR_OE62

MBTR and HOMO values for OE62 mbtr_0.02.npz : Contains the MBTR K2 values (sigma2 value in filename) Files were from : HOMO.txt : /scratch/project_2000382/astuke/learning_curves/64k/data/HOMO.txt data.xyz : /scratch/project_2000382/astuke/learning_curves/64k/data/data.xyz mbtr : /scratch/project_2000382/astuke/learning_curves/64k/data/mbtr/k2/mbtr_0.02.npz针对OE62数据集的mbtr_0.02.npz文件，其存储有多体张量表示（Many-Body Tensor Representation，MBTR）与最高占据分子轨道（Highest Occupied Molecular Orbital，HOMO）的相关数值，其中包含MBTR二阶（K2）项值，文件名中的0.02即为该二阶项的sigma2宽度参数。该数据集的源文件路径如下： HOMO.txt 文件路径：/scratch/project_2000382/astuke/learning_curves/64k/data/HOMO.txt data.xyz 文件路径：/scratch/project_2000382/astuke/learning_curves/64k/data/data.xyz mbtr_0.02.npz 文件路径：/scratch/project_2000382/astuke/learning_curves/64k/data/mbtr/k2/mbtr_0.02.npz