# 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¶

Polynomial Machine Learning Potential Repository at Kyoto University

pypolymlp, Generator of polynomial machine learning potentials.

lammps-polymlp-package, User package of polynomial machine learning potential for LAMMPS.

symfc, Generator of symmetrized force constants.

Recommender system database for finding unknown inorganic compounds

## Journal publications¶

**A. Seko**, ,Polynomial machine learning potential and its application to global structure search in the ternary Cu-Ag-Au alloy, arXiv preprint arXiv:2407.20630 (2024).**A. Seko**, A. Togo, Projector-based efficient estimation of force constants, arXiv preprint arXiv:2403.03588 (2024).**A. Seko**, Globally-stable and metastable crystal structure enumeration using polynomial machine learning potentials in elemental As, Bi, Ga, In, La, P, Sb, Sn, and Te, arXiv preprint arXiv:2403.02570 (2024).A. Togo,

**A. Seko**, On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity, J. Chem. Phys. 160, 211001 (2024). [arXiv:2401.17531]H. Wakai,

**A. Seko**, H. Izuta, T. Nishiyama, I. Tanaka, Predictive power of polynomial machine learning potentials for liquid states in 22 elemental systems, Phys. Rev. B 109, 214207. [arXiv:2401.14877]H. Wakai,

**A. Seko**, I. Tanaka, Efficient global crystal structure prediction using polynomial machine learning potential in the binary Al-Cu alloy system, J. Ceram. Soc. Japan 131, 762-766 (2023).T. Naruse,

**A. Seko**, I. Tanaka, Global structure optimization following imaginary phonon modes accelerated by machine learning potentials in Cu, Ag, and Au, J. Ceram. Soc. Japan 131, 746-750 (2023).K. Kanayama,

**A. Seko**, K. Toyoura, Structure search method for atomic clusters based on the dividing rectangles algorithm, Phys. Rev. E 108, 035303 (2023).**A. Seko**, Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems, J. Appl. Phys. 133, 011101 (2023).H. Hayashi,

**A. Seko**, I. Tanaka, Recommender system for discovery of inorganic compounds, npj Comput. Mater. 8, 217 (2022).S. Fujii,

**A. Seko**, Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics, Comput. Mater. Sci. 204, 111137 (2022)K. Shinohara,

**A. Seko**, T. Horiyama, I. Tanaka, Finding well-optimized special quasirandom structures with decision diagram, Phys. Rev. Materials 5, 113803 (2021)Y. Koyama,

**A. Seko**, I. Tanaka, S. Funahashi, N. Hirosaki, Combination of recommender system and single-particle diagnosis for accelerated discovery of novel nitrides, J. Chem. Phys. 154, 224117 (2021)**A. Seko**, Machine learning potential repository, [arXiv:2007.14206]**A. Seko**, Machine learning potentials for multicomponent systems: The Ti-Al binary system, Phys. Rev. B 102, 174104 (2020) [arXiv:2008.09750]T. Nishiyama,

**A. Seko**, and I. Tanaka, Application of machine learning potentials to predict grain boundary properties in fcc elemental metals, Phys. Rev. Materials 4, 123607 (2020) [arXiv:2007.15944]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, J. Chem. Phys. 153, 104109 (2020) [arXiv:2002.12603]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, J. Mater. Chem. A 8, 11582-11588 (2020)**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, Phys. Rev. B 101, 134101 (2020)**(Editors’ Suggestion)**[arXiv:2001.09312]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, Chem. Mater. 31 9984–9992 (2019)**A. Seko**, A. Togo and I. Tanaka, Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential, Phys. Rev. B 99, 214108 (2019) [arXiv:1901.02118]**A. Seko**, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick, Progress in nanoinformatics and informational materials science, MRS Bulletin 43, 690–695 (2018).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, J. Chem. Phys. 148, 234106 (2018). [arXiv:1710.05677]**A. Seko**, H. Hayashi, and I. Tanaka, Compositional descriptor-based recommender system for the materials discovery, J. Chem. Phys. 148, 241719 (2018). [arXiv:1711.06387]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, Phys. Rev. B 97, 125124 (2018). [arXiv:1710.03468]**A. Seko**, H. Hayashi, H. Kashima and I. Tanaka, Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds, Phys. Rev. Materials 2, 013805 (2018). [arXiv:1710.00659]Y. Ikeda, F. Kormann, B. Dutta, A. Carreras,

**A. Seko**, J. Neugebauer, I. Tanaka, Temperature-dependent phonon spectra of magnetic random solid solutions, npj Comput. Mater. 4, 7 (2018). [arXiv:1702.02389]A. Takahashi,

**A. Seko**and I. Tanaka, Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium, Phys. Rev. Materials 1, 063801 (2017). [arXiv:1708.02741]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}, Acta. Mater. 134, 274-282 (2017).**A. Seko**, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka, Representation of compounds for machine-learning prediction of physical properties, Phys. Rev. B 95, 144110 (2017).Y. Ikeda, A. Carreras,

**A. Seko**, A. Togo and I. Tanaka Mode decomposition based on crystallographic symmetry in the band-unfolding method, Phys. Rev. B 95, 024305 (2017).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, Chem. Mater. 29, 3763-3768 (2017).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, Phys. Rev. B 93, 115104 (2016).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, Phys. Rev. B 93, 054112 (2016).**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, Phys. Rev. Lett. 115, 205901 (2015).**A. Seko**, A. Takahashi and I. Tanaka, First-principles interatomic potentials for ten elemental metals via compressed sensing, Phys. Rev. B 92, 054113 (2015).**A. Seko**and I. Tanaka, Special quasirandom structure in heterovalent ionic systems, Phys. Rev. B 91, 024106 (2015). [arXiv:1408.6875]**A. Seko**, K. Shitara and I. Tanaka, Efficient determination of alloy ground-state structures, Phys. Rev. B 90, 174104 (2014). [arXiv:1407.1734]Y. Ikeda,

**A. Seko**, A. Togo and I. Tanaka, Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition, Phys. Rev. B 90, 134106 (2014).**A. Seko**, A. Takahashi and I. Tanaka, Sparse representation for a potential energy surface, Phys. Rev. B 90, 024101 (2014). [arXiv:1403.7995]**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, Phys. Rev. B 89, 054303 (2014). [arXiv:1310.1546]**A. Seko**and I. Tanaka, Cluster expansion of multicomponent ionic systems with controlled accuracy: Importance of long-range interactions in heterovalent ionic system, J. Phys.: Condens. Matter 26 115403 (2014). [arXiv:1309.2516]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, Appl. Phys. Express 6, 061201-1-3 (2013).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, Adv. Energy Mater. 3, 980-985 (2013).B. Liu,

**A. Seko**and I. Tanaka, Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations, Phys. Rev. B 86, 245202 (2012).**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}, J. Phys.: Condens. Matter 24, 475402 (2012).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, Phys. Rev. B 85, 033203 (2012).Y. Kumagai,

**A. Seko**, F. Oba and I. Tanaka, Ground-state search in multicomponent magnetic systems, Phys. Rev. B 85, 012401 (2012).**A. Seko**and I. Tanaka, Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy, Phys. Rev. B 83, 224111 (2011).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 calculations, J. 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, J. Phys.: Condens. Matter 22, 384211 (2010).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, J. Phys.: Condens. Matter 22, 384207 (2010).**A. Seko**, Exploring structures and phase relationships of ceramics from first principles, J. Am. Ceram. Soc. 93, 1201 (2010) (feature article).**A. Seko**, F. Oba and I. Tanaka, Classification of spinel structures based on first-principles cluster expansion analysis, Phys. Rev. B 81, 054114 (2010).**A. Seko**, Y. Koyama and I. Tanaka, Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations, Phys. 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 alloys, Key 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, Phys. Rev. Lett. 100, 045702 (2008).K. Yuge,

**A. Seko**, Y. Koyama, F. Oba and I. Tanaka, First-principles-based phase diagram of the cubic BNC ternary system, Phys. Rev. B 77, 094121 (2008).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, Phys. Rev. B 76, 195125 (2007).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, Phys. Rev. B 76, 045407 (2007).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, Phys. Rev. B 74, 174202 (2006).S. R. Nishitani,

**A. Seko**, K. Yuge and I. Tanaka, Free Energy Calculations of Precipitate Nucleation, Materials 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, Phys. Rev. B 73, 184117 (2006).**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, Phys. Rev. B 73, 094116 (2006).**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, Phys. Rev. B 72, 024107 (2005).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, Phys. Rev. B 72, 174201 (2005).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 system, Solid–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 Nucleation, Calphad 28, 173-176 (2004).**A. Seko**, S. R. Nishitani, I. Tanaka and H. Adachi, Precise Calculation of Free Energy on Precipitate Nucleation, J. 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 Alloy, Mater. 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 System, Mater. Trans. 45, 1473-1477 (2004).