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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 https://github.com/sgbaird/LatticePlane.  more » « less
Award ID(s):
1651668
NSF-PAR ID:
10340389
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Journal of Applied Crystallography
Volume:
55
Issue:
2
ISSN:
1600-5767
Page Range / eLocation ID:
380 to 385
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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