journal article·2017-12-31Open access

Machine learning reveals orbital interaction in materials

Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Koji Tsuda, Ichigaku Takigawa, Hieu Chi Dam

Abstract

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 with high accuracy using the OFM. Knowledge regarding the role of the coordination numbers of the transition-metal and lanthanide elements in determining the local magnetic moments of the transition-metal sites can be acquired directly from decision tree regression analyses using the OFM.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Machine Learning in Materials Science · X-ray Diffraction in Crystallography · Catalysis and Oxidation Reactions

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Japan Advanced Institute of Science and Technology, Nomi, Japan.

Elements Strategy Initiative Center for Magnetic Materials, National Institute for Materials Science, Tsukuba, Japan.

Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Japan.

Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan.

Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, University of Tokyo, Kashiwa, Japan.

RIKEN Center for Advanced Intelligence Project, Tokyo, Japan.

JST, PRESTO, Kawaguchi, Japan.

Graduate School of Information Science and Technology, Hokkaido University, Sapporo, Japan.

Funding

Precursory Research for Embryonic Science and Technology

References (40)

Show source-provided references
1. 10.1103/PhysRevB.85.10410410.1103/PhysRevB.85.104104 ↗
2. 10.1021/jp907017u10.1021/jp907017u ↗
3. 10.1021/cm100795d10.1021/cm100795d ↗
4. 10.1103/PhysRevLett.108.25300210.1103/PhysRevLett.108.253002 ↗
5. 10.1021/cm503507h10.1021/cm503507h ↗
6. 10.1103/PhysRevLett.114.10550310.1103/PhysRevLett.114.105503 ↗
7. 10.1063/1.486215610.1063/1.4862156 ↗
8. 10.1063/1.496431810.1063/1.4964318 ↗
9. 10.1103/PhysRevLett.98.14640110.1103/PhysRevLett.98.146401 ↗
10. 10.1063/1.355371710.1063/1.3553717 ↗
11. 10.1021/nl500567410.1021/nl5005674 ↗
12. 10.1103/PhysRevB.81.18410710.1103/PhysRevB.81.184107 ↗
13. 10.1103/PhysRevLett.108.11570110.1103/PhysRevLett.108.115701 ↗
14. 10.1103/PhysRevB.83.15310110.1103/PhysRevB.83.153101 ↗
15. 10.1103/PhysRevB.85.04543910.1103/PhysRevB.85.045439 ↗
16. 10.1103/PhysRevLett.104.13640310.1103/PhysRevLett.104.136403 ↗
17. 10.1002/qua.2492710.1002/qua.24927 ↗
18. 10.1039/C6CP00415F10.1039/C6CP00415F ↗
19. 10.1103/PhysRevLett.108.05830110.1103/PhysRevLett.108.058301 ↗
20. 10.1002/qua.2491710.1002/qua.24917 ↗
21. 10.1002/qua.2495410.1002/qua.24954 ↗
22. 10.1103/PhysRevB.95.14411010.1103/PhysRevB.95.144110 ↗
23. 10.1038/srep0281010.1038/srep02810 ↗
24. Kotz JC · 2008
26. 10.1107/S056773947900176510.1107/S0567739479001765 ↗
27. 10.1016/j.commatsci.2012.10.02810.1016/j.commatsci.2012.10.028 ↗
28. 10.1063/1.481232310.1063/1.4812323 ↗
29. 10.1016/j.commatsci.2014.10.03710.1016/j.commatsci.2014.10.037 ↗
30. 10.1103/PhysRevB.47.55810.1103/PhysRevB.47.558 ↗
31. 10.1103/PhysRevB.49.1425110.1103/PhysRevB.49.14251 ↗
32. 10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
33. 10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
34. 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
35. 10.1103/PhysRevLett.78.139610.1103/PhysRevLett.78.1396 ↗
36. 10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
37. 10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
38. 10.1016/j.phpro.2014.08.13410.1016/j.phpro.2014.08.134 ↗
39. 10.1088/0305-4608/12/8/01210.1088/0305-4608/12/8/012 ↗
40. 10.1021/ja902302h10.1021/ja902302h ↗