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Machine learning reveals orbital interaction in crystalline materials

Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Ichigaku Takigawa, Koji Tsuda, Hieu Chi Dam
(Submitted on 2 May 2017 (v1), last revised 3 May 2017 (this version, v2))

We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our experiment shows that the formation energies of crystalline materials, the atomization energies of molecular materials, and the local magnetic moments of the constituent atoms in transition metal--rare-earth metal bimetal alloys can be predicted with high accuracy using the OFM. Knowledge regarding the role of coordination numbers of transition-metal and rare-earth metal elements in determining the local magnetic moment of transition metal sites can be acquired directly from decision tree regression analyses using the OFM.

https://arxiv.org/abs/1705.01043

Suggested target Sb