High-throughput Calculation of Atomic Planar Density for Compounds

01 November 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

Mathematica
crystallographic information file
Materials Project

Supplementary weblinks

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