Entalpic/Catalysis_Hub_adsorption_reactions_dataset

该数据集包含多种化学相关的特征，如反应能量(reaction_energy)、激活能量(activation_energy)、DFT计算代码(dftCode)、DFT功能(dftFunctional)、表面(facet)、位点(sites)等。还包括其他结构信息，如笛卡尔坐标(cartesian_site_positions)、化学式(chemical_formula_anonymous/descriptive/reduced)、元素(elements)、元素比例(elements_ratios)、晶格向量(lattice_vectors)等。数据集还包含反应物和产物的相关信息，如反应物板(reactant_slab)、反应物分子(reactant_molecule)、产物板(product_slab)等。每个条目还包括相应的能量信息。数据集分为训练集(train)，共有49719个示例。README文件中没有直接的中文或英文描述。

The dataset contains various chemical-related features such as reaction energy (reaction_energy), activation energy (activation_energy), DFT calculation code (dftCode), DFT functional (dftFunctional), surface (facet), sites (sites), etc. It also includes other structural information such as Cartesian coordinates (cartesian_site_positions), chemical formulas (chemical_formula_anonymous/descriptive/reduced), elements (elements), element ratios (elements_ratios), lattice vectors (lattice_vectors), etc. The dataset also contains information about reactants and products, such as reactant slabs (reactant_slab), reactant molecules (reactant_molecule), product slabs (product_slab), etc. Each entry also includes the corresponding energy information. The dataset is split into a training set (train) with a total of 49,719 examples. There is no direct Chinese or English description in the README file.