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Title: High-throughput calculation of atomic planar density for compounds
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
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Publication Date:
Journal Name:
Journal of Applied Crystallography
Page Range or eLocation-ID:
380 to 385
Sponsoring Org:
National Science Foundation
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