colabfit/alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
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资源简介：
该数据集是作为DFT-ML结合方法的一部分创建的，用于研究在一系列密度和失序程度下的模型碳系统中三种碱金属（K、Li、Na）的性质。研究旨在探究硬质（非石墨化）和纳米多孔碳中碱金属作为电池技术潜在负极材料的性质。数据集包含1365个独特的分子配置和298050个原子，涵盖元素C、K、Li、Na，以及能量属性。
This dataset is created as part of a combined DFT-ML approach to study the properties of three alkali metals (K, Li, Na) in model carbon systems at a range of densities and degrees of disorder. The purpose of the study is to investigate the properties of alkali metals in hard (non-graphitizing) and nanoporous carbons as potential anode materials for battery technology. The dataset contains 1365 unique molecular configurations and 298050 atoms, including elements C, K, Li, Na, and energy properties.
提供机构：
colabfit
