colabfit/Si_Al_Ti_Seko_PRB_2019_test

Si Al Ti Seko PRB 2019测试数据集是从Si_Al_Ti_Seko_PRB_2019中选出的10,000个结构，分为训练集和测试集。该数据集用于训练引入了六阶以下球谐函数高阶线性独立旋转不变量的机器学习原子间势能（MLIP）。使用VASP软件进行DFT计算，采用PBE交换相关功能和400 eV的能量截止。数据集中的每个列，如果以"dataset_"为前缀，则包含额外详细信息。该数据集包含Ti、Al、Si三种元素，属性包括能量、原子力和Cauchy应力。

The Si Al Ti Seko PRB 2019 test dataset consists of 10,000 selected structures from Si_Al_Ti_Seko_PRB_2019, divided into training and test sets. This dataset is used for training a machine learning interatomic potential (MLIP) with introduced high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics. DFT calculations were performed using VASP with the PBE exchange-correlation functional and an energy cutoff of 400 eV. Each column in the dataset prefixed with dataset_ contains additional detailed information. The dataset includes the elements Ti, Al, Si, and properties such as energy, atomic forces, and Cauchy stress.