Shotgun crystal structure prediction using machine-learned formation energies

1 code implementation • 3 May 2023 • Chang Liu, Hiromasa Tamaki, Tomoyasu Yokoyama, Kensuke Wakasugi, Satoshi Yotsuhashi, Minoru Kusaba, Ryo Yoshida

Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface defined on the space of the atomic configurations.

Transfer Learning