colabfit/HEA25S_high_entropy_alloys

HEA25S高熵合金数据集，来源于论文《Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S》。该数据集包括10000个高熵合金的主体结构（数据集O），2640个高熵合金表面板（数据集A），以及来自分子动力学（MD）运行的1000个主体和1000个表面板快照（数据集B和C），以及25种元素Cantor风格合金表面板的500个MD快照。这些数据集及其相应的训练、测试和验证划分被包含为配置集。数据集中的额外详细信息存储在以“dataset_”为前缀的数据列中。

Dataset HEA25S high entropy alloys from the paper Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S. This dataset includes 10000 bulk HEA structures (Dataset O), 2640 HEA surface slabs (Dataset A), along with 1000 bulk and 1000 surface slabs snapshots from the molecular dynamics (MD) runs (Datasets B and C), and 500 MD snapshots of the 25 elements Cantor-style alloy surface slabs. These splits, along with their respective train, test, and validation splits, are included as configuration sets. Additional details are stored in dataset columns prepended with dataset_.