Author:
Baird Sterling G.,Sparks Taylor D.
Abstract
A large collection of element-wise planar densities for compounds obtained from the Materials Project is calculated using brute force computational geometry methods, where the planar density is given by the total fractional area of atoms intersecting a supercell's crystallographic plane divided by the area of the supercell's crystallographic plane. It is demonstrated that the element-wise maximum 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.
Funder
National Science Foundation
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
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