colabfit/HEA25_high_entropy_transition-metal_alloys

HEA25高熵过渡金属合金数据集来自论文《Modeling high-entropy transition-metal alloys with alchemical compression》。该数据集包含了25,000个结构，用于拟合上述潜力，专注于25种d区过渡金属，排除了Tc、Cd、Re、Os和Hg。每个配置都包括一个class字段，表示结构的晶体类别。数据集还包括面心立方(fcc)和体心立方(bcc)晶体的划分，并按上述类别进一步划分。数据集中的额外详细信息存储在以dataset_为前缀的数据列中。

The HEA25 high entropy transition-metal alloys dataset is from the paper Modeling high-entropy transition-metal alloys with alchemical compression. This dataset contains 25,000 structures used for fitting the aforementioned potential, focusing on 25 d-block transition metals, excluding Tc, Cd, Re, Os, and Hg. Each configuration includes a class field indicating the crystal class of the structure. The dataset also includes divisions into fcc and bcc crystals, further split by class as described above. Additional details are stored in dataset columns prepended with dataset_.