Rapid discovery of stable materials by coordinate-free coarse graining Article Swipe
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Granularity
Computer science
Operating system
Rhys E. A. Goodall
,
Abhijith S. Parackal
,
Felix A. Faber
,
Rickard Armiento
,
Alpha A. Lee
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.5281/zenodo.6345276
· OA: W4393434482
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.5281/zenodo.6345276
· OA: W4393434482
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.
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