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High-throughput Calculation of Atomic Planar Density for Compounds

Authors :
Sterling Baird
Taylor D. Sparks
Publication Year :
2021
Publisher :
Cambridge University Press (CUP), 2021.

Abstract

A large collection of element-wise planar densities for compounds obtained from the Materials Project is calculated using brute force computational geometry methods. We demonstrate that the element-wise max lattice plane densities can be useful as machine learning features. The methods described here are implemented in an open-source Mathematica package hosted at https://github.com/sgbaird/LatticePlane.

Details

Database :
OpenAIRE
Accession number :
edsair.doi...........03c366fdbacabc7f06ee16ed91e6c1e5