超单元
平面的
平面(几何)
格子(音乐)
几何学
分子物理学
计算科学
结晶学
计算物理学
物理
化学
材料科学
计算机科学
数学
计算机图形学(图像)
雷雨
气象学
声学
作者
Sterling G. Baird,Taylor D. Sparks
标识
DOI:10.1107/s1600576722001492
摘要
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.
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