colabfit/JARVIS-Polymer-Genome

JARVIS-Polymer-Genome数据集是JARVIS数据库的一部分，包含了从Polymer Genome数据集中筛选出来的分子配置。该数据集经过整理，移除了重复和冗余的结构和数据分析点，包含两种DFT函数计算的带隙能量和原子化能量。数据集中包含的信息有原子化能量和电子带隙等，并以dataset_为前缀的列中存储了详细信息。

The JARVIS-Polymer-Genome dataset is a part of the JARVIS database, containing molecular configurations selected from the Polymer Genome dataset. The dataset has been curated by removing duplicate and redundant structures and data points before and after calculations, including band gap energies calculated with two different DFT functionals and atomization energy. The dataset includes properties such as atomization energy and electronic band gap, with detailed information stored in columns prefixed with dataset_.