Rapid discovery of novel materials by coordinate-free coarse graining

Prospective density function theory (DFT) calculations carried out on novel material structures predicted to be stable by the Wren model. In total 5,675 materials were selected for validation. Of these converged results were obtained for 4,721 structures. Calculations were conducting using the VASP DFT code with the settings and pseudopotentials selected such that the data is compatible with the Materials Project. A README file is included that describes how to load the data and the contents of the DataFrame.针对经Wren模型预测为稳定的新型材料结构，开展了密度泛函理论（Density Function Theory, DFT）计算。本次研究总计选取5675种材料用于验证，其中4721个结构成功获得收敛计算结果。本次计算采用VASP DFT程序完成，所选用的计算参数设置与赝势均保证所得数据可与材料项目（Materials Project）兼容。数据集附带一份README文件，详细说明了数据加载方法以及该数据框（DataFrame）的具体内容。