colabfit/Finding_new_crystal_compounds_using_chemical_similarity
收藏Hugging Face2025-10-17 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Finding_new_crystal_compounds_using_chemical_similarity
下载链接
链接失效反馈官方服务：
资源简介：
使用化学相似性寻找新的晶体化合物数据集。该数据集包含了从Materials Project数据库收集的最多12个原子的稳定晶体结构，并通过替换相似元素对这些结构进行了变异。数据集包含了219310种独特的分子配置和1711271个原子，涵盖了多种元素和属性，如能量、原子力、电子带隙等。
Dataset for finding new crystal compounds using chemical similarity. This dataset consists of stable crystal structures with up to 12 atoms collected from the Materials Project database, which have been mutated by replacing all of a given element with a similar element. The dataset includes 219310 unique molecular configurations and 1,711,271 atoms, covering various elements and properties such as energy, atomic forces, electronic band gaps, etc.
提供机构：
colabfit
