# Atsuto Seko (Associate Professor)¶

Department of Materials Science and Engineering

Kyoto University

Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan

## Research interests¶

Machine learning interatomic potentials

Developments and applications of materials informatics

First-principles calculations of phase diagram in ceramics systems

Structure predictions in oxide solid solutions and complex oxides

Structure predictions in nonstoichiometric oxides

## Open source codes¶

version 1.0

- version 0.7

## Journal publications¶

**A. Seko**, Machine learning potential repository**A. Seko**, Machine learning potentials for multicomponent systems: The Ti-Al binary system- T. Nishiyama,
**A. Seko**, and I. Tanaka, Application of machine learning potentials to predict grain boundary properties in fcc elemental metals - K. Shinohara,
**A. Seko**, T. Horiyama, M. Ishihata, J. Honda and I. Tanaka, Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram - K. Suzuki, K. Ohura,
**A. Seko**, Y. Iwamizu, G. Zhao, M. Hirayama, I. Tanaka and R. Kanno, Fast material search of lithium ion conducting oxides using a recommender system **A. Seko**and S. Ishiwata, Prediction of perovskite-related structures in ACuO_{3-x}(A = Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization- H. Hayashi, K. Hayashi, K. Kouzai,
**A. Seko**and I. Tanaka, Recommender System of Successful Processing Conditions for New Compounds Based on a Parallel Experimental Data Set **A. Seko**, A. Togo and I. Tanaka, Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential**A. Seko**, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick, Progress in nanoinformatics and informational materials science- A. Takahashi,
**A. Seko**and I. Tanaka, Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power **A. Seko**, H. Hayashi, and I. Tanaka, Compositional descriptor-based recommender system for the materials discovery- K. Kanamori, K. Toyoura, J. Honda, K. Hattori,
**A. Seko**, M. Karasuyama, K. Shitara, M. Shiga, A. Kuwabara, and I. Takeuchi, Exploring Potential Energy Surface by Machine Learning for Characterizing Atomic Transport **A. Seko**, H. Hayashi, H. Kashima and I. Tanaka, Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds- Y. Ikeda, F. Kormann, B. Dutta, A. Carreras,
**A. Seko**, J. Neugebauer, I. Tanaka, Temperature-dependent phonon spectra of magnetic random solid solutions - A. Takahashi,
**A. Seko**and I. Tanaka, Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium - N. Otani, A. Kuwabara, T. Ogawa, J. Matsuda,
**A. Seko**, I. Tanaka and E. Akiba, Theoretical investigation of solid solution states of Ti_{1-x}V_{x}H_{2} **A. Seko**, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka, Representation of compounds for machine-learning prediction of physical properties- Y. Ikeda, A. Carreras,
**A. Seko**, A. Togo and I. Tanaka Mode decomposition based on crystallographic symmetry in the band-unfolding method - K. Shitara, T. Moriasa, A. Sumitani,
**A. Seko**, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake and I. Tanaka First-Principles Selection of Solute Elements for Er- stabilized Bi_{2}O_{3}Oxide-ion Conductor with Improved Long- term Stability at Moderate Temperatures - J. Lee,
**A. Seko**, K. Shitara, K. Nakayama and I. Tanaka, Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques - K. Toyoura, D. Hirano,
**A. Seko**, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara and I. Takeuchi, Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides **A. Seko**, A. Togo, H. Hayashi, K. Tsuda, L. Chaput and I. Tanaka, Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization**A. Seko**, A. Takahashi and I. Tanaka, First-principles interatomic potentials for ten elemental metals via compressed sensing**A. Seko**and I. Tanaka, Special quasirandom structure in heterovalent ionic systems**A. Seko**, K. Shitara and I. Tanaka, Efficient determination of alloy ground-state structures- Y. Ikeda,
**A. Seko**, A. Togo and I. Tanaka, Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition **A. Seko**, A. Takahashi and I. Tanaka, Sparse representation for a potential energy surface**A. Seko**, T. Maekawa, K. Tsuda and I. Tanaka, Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single and binary component solids**A. Seko**and I. Tanaka, Cluster expansion of multicomponent ionic systems with controlled accuracy: Importance of long-range interactions in heterovalent ionic system- T. Yokoyama, F. Oba,
**A. Seko**, H. Hayashi, Y. Nose, and I. Tanaka, Theoretical photovoltaic conversion efficiencies of ZnSnP_{2}, CdSnP_{2}, and Zn_{1-x}Cd_{x}SnP_{2}alloys - K. Fujimura,
**A. Seko**, Y. Koyama, A. Kuwabara, I. Kishida, K. Shitara, C. A. J. Fisher, H. Moriwake and I. Tanaka, Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms - B. Liu,
**A. Seko**and I. Tanaka, Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations **A. Seko**, Y. Koyama, A. Matsumoto and I. Tanaka, First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi_{2}O_{3}- Y. Kumagai, Y. Soda, F. Oba,
**A. Seko**and I. Tanaka, First-principles calculations of the phase diagrams and band gaps in CuInSe_{2}-CuGaSe_{2}and CuInSe_{2}-CuAlSe_{2}pseudobinary systems - Y. Kumagai,
**A. Seko**, F. Oba and I. Tanaka, Ground-state search in multicomponent magnetic systems **A. Seko**and I. Tanaka, Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy- I. Tanaka, A. Togo,
**A. Seko**, F. Oba, Y. Koyama and A. Kuwabara, Thermodynamics and structures of oxide crystals by a systematic set of first principles calculationsJ. Mater. Chem, 20, 10335-10344 (2010). - F. Oba, M. Choi, A. Togo,
**A. Seko**and I. Tanaka, Native defects in oxide semiconductors: a density functional approach - I. Tanaka,
**A. Seko**, A. Togo, Y. Koyama and F. Oba, Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations **A. Seko**, Exploring structures and phase relationships of ceramics from first principles**A. Seko**, F. Oba and I. Tanaka, Classification of spinel structures based on first-principles cluster expansion analysis**A. Seko**, Y. Koyama and I. Tanaka, Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculationsPhys. Rev. B 80, 165122 (2009).**(Editors’ Suggestion)**- I. Tanaka, A. Kuwabara, K. Yuge,
**A. Seko**, F. Oba and K. Matsunaga, First principles calculations of advanced nitrides, oxides and alloysKey Eng. Mat. 403, 73-76 (2009). **A. Seko**, A. Togo, F. Oba and I. Tanaka, Structure and stability of a homologous series of tin oxides- K. Yuge,
**A. Seko**, Y. Koyama, F. Oba and I. Tanaka, First-principles-based phase diagram of the cubic BNC ternary system - T. Mizoguchi,
**A. Seko**, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka, X-ray absorption near edge structures of disordered Mg_{1-x}Zn_{x}O solid solutions - K. Yuge,
**A. Seko**, A. Kuwabara, F. Oba and I. Tanaka, Ordering and segregation of a Cu_{75}Pt_{25}(111) surface: A first-principles cluster expansion study - K. Yuge,
**A. Seko**, A. Kuwabara, F. Oba and I. Tanaka, First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys - S. R. Nishitani,
**A. Seko**, K. Yuge and I. Tanaka, Free Energy Calculations of Precipitate NucleationMaterials Science Forum 539-543, 2395-2400 (2006). **A. Seko**, K. Yuge, F. Oba, A. Kuwabara and I. Tanaka, Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study**A. Seko**, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka and T. Yamamoto, First-principles study of cation disordering in MgAl_{2}O_{4}spinel with cluster expansion and Monte Carlo simulation**A. Seko**, F. Oba, A. Kuwabara and I. Tanaka, Pressure-induced phase transition in ZnO and ZnO-MgO pseudo-binary system: A first principles lattice dynamics study- K. Yuge,
**A. Seko**, I. Tanaka and S. R. Nishitani, First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys - S. R. Nishitani,
**A. Seko**, I. Tanaka, H. Adachi and E. F. Fujita, First principle calculations of nucleation free energy change for bcc Cu precipitates in Fe-Cu systemSolid–Solid Phase Transformations in Inorganic Materials 2005 2, 669-674 (2005). **A. Seko**, S. R. Nishitani, I. Tanaka, H. Adachi and E. F. Fujita, First-principle Calculation on Free Energy of Precipitate NucleationCalphad 28, 173-176 (2004).**A. Seko**, S. R. Nishitani, I. Tanaka and H. Adachi, Precise Calculation of Free Energy on Precipitate NucleationJ. Japan Inst. Metals, 68, 973-976 (2004).**A. Seko**, N. Odagaki, S. R. Nishitani, I. Tanaka and H. Adachi, Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni AlloyMater. Trans. 45, 1978-1981 (2004).- K. Yuge,
**A. Seko**, K. Kobayashi, T. Tatsuoka, S. R. Nishitani and H. Adachi, Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu SystemMater. Trans. 45, 1473-1477 (2004).