Rapid discovery of novel materials by coordinate-free coarse graining
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下载链接：
https://zenodo.org/record/6344994
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资源简介：
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.
创建时间：
2022-03-15
