Machine learning reveals orbital interaction in materials.
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ABSTRACT:
SUBMITTER: Lam Pham T
PROVIDER: S-EPMC5678453 | biostudies-literature | 2017
REPOSITORIES: biostudies-literature
Publications
Machine learning reveals orbital interaction in materials.
Lam Pham Tien T Kino Hiori H Terakura Kiyoyuki K Miyake Takashi T Tsuda Koji K Takigawa Ichigaku I Chi Dam Hieu H
Science and technology of advanced materials 20171026 1
We propose a novel representation of materials named an 'orbital-field matrix (OFM)', which is based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Experimental investigation shows that the formation energies of crystalline materials, atomization energies of molecular materials, and local magnetic moments of the constituent atoms in bimetal alloys of lanthanide metal and transition-metal can be predicted w ...[more]
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