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cond-mat.mtrl-sci2019★ 19 cited
Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
Weine Olovsson, Teruyasu Mizoguchi, Martin Magnuson +4
With the examples of the C -edge in graphite and the B -edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorptio…
physics.comp-ph2019★ 51 cited
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
Atsuto Seko, Atsushi Togo, Isao Tanaka
Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomi…