Published March 10, 2022
| Version v1
Dataset
Open
Rapid discovery of novel materials by coordinate-free coarse graining
Description
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.
Notes
The open source code for the Wren model is available and continues to be developed at: https://github.com/CompRhys/aviary
Files
README.md
Files
(6.3 MB)
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