2 papers
physics.comp-ph2020
Derivative structure enumeration using binary decision diagram
Kohei Shinohara, Atsuto Seko, Takashi Horiyama +3
A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role…
physics.chem-ph2017
Exploring a potential energy surface by machine learning for characterizing atomic transport
Kenta Kanamori, Kazuaki Toyoura, Junya Honda +7
We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for the atomic transport…