colabfit/Si_Al_Ti_Seko_PRB_2019_train
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/Si_Al_Ti_Seko_PRB_2019_train
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资源简介：
Si Al Ti Seko PRB 2019 训练数据集：该数据集从ICSD中选取了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线性独立旋转不变量的MLIP模型，基于球谐函数。使用VASP软件进行了DFT计算，使用了PBE交换-相关功能和一个能量截止值为400 eV。数据集中包含了额外的详细信息，这些信息以dataset_为前缀的形式存储。数据集包含Ti、Al、Si三种元素，以及能量、原子力、柯西应力等属性。
Si Al Ti Seko PRB 2019 train: Test sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The dataset was generated to train a MLIP with introduced high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics. DFT calculations were carried out using VASP with PBE correlation function and energy cutoff 400 eV, atoms, properties including energy, atomic forces, cauchy stress.
提供机构：
colabfit
