colabfit/Alex_MP-20_train
收藏Hugging Face2025-10-16 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Alex_MP-20_train
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资源简介：
Alex MP-20 train数据集是Alexandria和MP-20数据集的训练集。该数据集经过筛选和处理，排除了包含元素Tc、Pm或原子序数大于等于84的元素的结构。使用PBE功能对结构进行DFT松弛，以保持能量的一致性。对于训练集，移除了单位细胞内原子数量超过20的结构，以及能量高于 hull 0.1 eV/atom的结构。
The Alex MP-20 train dataset is the training split of the Alexandria and MP-20 datasets. The dataset has been filtered and processed to exclude structures containing elements Tc, Pm, or any element with an atomic number of 84 or higher. Structures have been relaxed with DFT using a PBE functional to ensure consistent energies. For the training set, any structure with more than 20 atoms in the unit cell has been removed, as well as any structure with an energy above the hull higher than 0.1 eV/atom.
提供机构：
colabfit
