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Physical Review B - Condensed Matter and Materials Physics

Volumn 89, Issue 20, 2014, Pages

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(6) Schutt K T a Glawe, H b Brockherde, F a,b Sanna, A b Muller K R a,c Gross, E K U b

a TECHNISCHE UNIVERSITÄT BERLIN (Germany)

b MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS (Germany)

c Korea University (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84901440781 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.89.205118 Document Type: Article

Times cited : (495)

References (35)

1
- 23744504590
- High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems
- DOI 10.1016/j.calphad.2005.04.003, PII S0364591605000350
- S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, Calphad 29, 155 (2005). CCCTD6 0364-5916 10.1016/j.calphad.2005.04.003 (Pubitemid 41118989)
- (2005) Calphad: Computer Coupling of Phase Diagrams and Thermochemistry , vol.29 , Issue.2 , pp. 155-161
- Curtarolo, S.¹ Kolmogorov, A.N.² Cocks, F.H.³

2
- 33745634670
- Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
- DOI 10.1063/1.2210932
- A. R. Oganov and C. W. Glass, J. Chem. Phys. 124, 244704 (2006). JCPSA6 0021-9606 10.1063/1.2210932 (Pubitemid 43993036)
- (2006) Journal of Chemical Physics , vol.124 , Issue.24 , pp. 244704
- Oganov, A.R.¹ Glass, C.W.²

3
- 79551662789
- JCOMEL 0953-8984 10.1088/0953-8984/23/5/053201
- C. J. Pickard and R. J. Needs, J. Phys. Condens. Matter 23, 053201 (2011). JCOMEL 0953-8984 10.1088/0953-8984/23/5/053201
- (2011) J. Phys. Condens. Matter , vol.23 , pp. 053201
- Pickard, C.J.¹ Needs, R.J.²

4
- 12344327673
- High-throughput and data mining with ab initio methods
- DOI 10.1088/0957-0233/16/1/039, Combinatorial and High-Throughput Materials Research
- D. Morgan, G. Ceder, and S. Curtarolo, Meas. Sci. Technol. 16, 296 (2005). MSTCEP 0957-0233 10.1088/0957-0233/16/1/039 (Pubitemid 40133893)
- (2005) Measurement Science and Technology , vol.16 , Issue.1 , pp. 296-301
- Morgan, D.¹ Ceder, G.² Curtarolo, S.³

5
- 33244474899
- Electrodes with high power and high capacity for rechargeable lithium batteries
- DOI 10.1126/science.1122152
- K. Kang, Y. S. Meng, J. Bréger, C. P. Grey, and G. Ceder, Science 311, 977 (2006). SCIEAS 0036-8075 10.1126/science.1122152 (Pubitemid 43273495)
- (2006) Science , vol.311 , Issue.5763 , pp. 977-980
- Kang, K.¹ Meng, Y.S.² Breger, J.³ Grey, C.P.⁴ Ceder, G.⁵

6
- 84862232402
- CMATEX 0897-4756 10.1021/cm203243x
- H. Chen, G. Hautier, A. Jain, C. Moore, B. Kang, R. Doe, L. Wu, Y. Zhu, Y. Tang, and G. Ceder, Chem. Mater. 24, 2009 (2012). CMATEX 0897-4756 10.1021/cm203243x
- (2012) Chem. Mater. , vol.24 , pp. 2009
- Chen, H.¹ Hautier, G.² Jain, A.³ Moore, C.⁴ Kang, B.⁵ Doe, R.⁶ Wu, L.⁷ Zhu, Y.⁸ Tang, Y.⁹ Ceder, G.¹⁰

7
- 84878316253
- CMATEX 0897-4756 10.1021/cm400199j
- G. Hautier, A. Jain, T. Mueller, C. Moore, S. P. Ong, and G. Ceder, Chem. Mater. 25, 2064 (2013). CMATEX 0897-4756 10.1021/cm400199j
- (2013) Chem. Mater. , vol.25 , pp. 2064
- Hautier, G.¹ Jain, A.² Mueller, T.³ Moore, C.⁴ Ong, S.P.⁵ Ceder, G.⁶

8
- 57449102378
- JPCAFH 1089-5639 10.1021/jp806351d
- S. Keinan, M. J. Therien, D. N. Beratan, and W. Yang, J. Phys. Chem. A 112, 12203 (2008). JPCAFH 1089-5639 10.1021/jp806351d
- (2008) J. Phys. Chem. A , vol.112 , pp. 12203
- Keinan, S.¹ Therien, M.J.² Beratan, D.N.³ Yang, W.⁴

9
- 80052346613
- 1754-5692 10.1039/c1ee02056k
- R. Olivares-Amaya, C. Amador-Bedolla, J. Hachmann, S. Atahan-Evrenk, R. S. Sanchez-Carrera, L. Vogt, and A. Aspuru-Guzik, Energy Environ. Sci. 4, 4849 (2011). 1754-5692 10.1039/c1ee02056k
- (2011) Energy Environ. Sci. , vol.4 , pp. 4849
- Olivares-Amaya, R.¹ Amador-Bedolla, C.² Hachmann, J.³ Atahan-Evrenk, S.⁴ Sanchez-Carrera, R.S.⁵ Vogt, L.⁶ Aspuru-Guzik, A.⁷

10
- 84887820512
- 10.1002/adfm.201300807
- H. Peng, A. Zakutayev, S. Lany, T. R. Paudel, M. d'Avezac, P. F. Ndione, J. D. Perkins, D. S. Ginley, A. R. Nagaraja, N. H. Perry, T. O. Mason, and A. Zunger, Adv. Funct. Mater. 23, 5267 (2013). 10.1002/adfm.201300807
- (2013) Adv. Funct. Mater. , vol.23 , pp. 5267
- Peng, H.¹ Zakutayev, A.² Lany, S.³ Paudel, T.R.⁴ D'Avezac, M.⁵ Ndione, P.F.⁶ Perkins, J.D.⁷ Ginley, D.S.⁸ Nagaraja, A.R.⁹ Perry, N.H.¹⁰ Mason, T.O.¹¹ Zunger, A.¹²

11
- 77950593640
- CESCAC 0009-2509 10.1016/j.ces.2010.01.024
- A. Jain, S.-A. Seyed-Reihani, C. C. Fischer, D. J. Couling, G. Ceder, and W. H. Green, Chem. Eng. Sci. 65, 3025 (2010). CESCAC 0009-2509 10.1016/j.ces.2010.01.024
- (2010) Chem. Eng. Sci. , vol.65 , pp. 3025
- Jain, A.¹ Seyed-Reihani, S.-A.² Fischer, C.C.³ Couling, D.J.⁴ Ceder, G.⁵ Green, W.H.⁶

12
- 84878571921
- PRBMDO 1098-0121 10.1103/PhysRevB.87.184115
- A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B 87, 184115 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.184115
- (2013) Phys. Rev. B , vol.87 , pp. 184115
- Bartók, A.P.¹ Kondor, R.² Csányi, G.³

13
- 84901459997
- O. A. von Lilienfeld, M. Rupp, and A. Knoll, arXiv:1307.2918.
- O. A. von Lilienfeld, M. Rupp, and A. Knoll, arXiv:1307.2918.

14
- 50949127418
- M. L. Braun, J. M. Buhmann, and K.-R. Müller, J. Mach. Learn. Res. 9, 1875 (2008).
- (2008) J. Mach. Learn. Res. , vol.9 , pp. 1875
- Braun, M.L.¹ Buhmann, J.M.² Müller, K.-R.³

15
- 84856512353
- PRLTAO 0031-9007 10.1103/PhysRevLett.108.058301
- M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld, Phys. Rev. Lett. 108, 058301 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108. 058301
- (2012) Phys. Rev. Lett. , vol.108 , pp. 058301
- Rupp, M.¹ Tkatchenko, A.² Müller, K.-R.³ Von Lilienfeld, O.A.⁴

16
- 84877770101
- in, Vol. 25, edited by F. Pereira, C. J. C. Burges, L. Bottou, and K. Q. Weinberger (Curran Associates, Inc., Red Hook, NY), pp..
- G. Montavon, K. Hansen, S. Fazli, M. Rupp, F. Biegler, A. Ziehe, A. Tkatchenko, O. A. von Lilienfeld, and K.-R. Müller, in Advances in Neural Information Processing Systems, Vol. 25, edited by F. Pereira, C. J. C. Burges, L. Bottou, and K. Q. Weinberger (Curran Associates, Inc., Red Hook, NY, 2012), pp. 440-448.
- (2012) Advances in Neural Information Processing Systems , pp. 440-448
- Montavon, G.¹ Hansen, K.² Fazli, S.³ Rupp, M.⁴ Biegler, F.⁵ Ziehe, A.⁶ Tkatchenko, A.⁷ Von Lilienfeld, O.A.⁸ Müller, K.-R.⁹

17
- 84862891798
- JCPSA6 0021-9606 10.1063/1.4707167
- Z. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, and G. Henkelman, J. Chem. Phys. 136, 174101 (2012). JCPSA6 0021-9606 10.1063/1.4707167
- (2012) J. Chem. Phys. , vol.136 , pp. 174101
- Pozun, Z.¹ Hansen, K.² Sheppard, D.³ Rupp, M.⁴ Müller, K.-R.⁵ Henkelman, G.⁶

18
- 79953856961
- JCPSA6 0021-9606 10.1063/1.3553717
- J. Behler, J. Chem. Phys. 134, 074106 (2011). JCPSA6 0021-9606 10.1063/1.3553717
- (2011) J. Chem. Phys. , vol.134 , pp. 074106
- Behler, J.¹

19
- 84862560607
- PRLTAO 0031-9007 10.1103/PhysRevLett.108.253002
- J. C. Snyder, M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, Phys. Rev. Lett. 108, 253002 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.253002
- (2012) Phys. Rev. Lett. , vol.108 , pp. 253002
- Snyder, J.C.¹ Rupp, M.² Hansen, K.³ Müller, K.-R.⁴ Burke, K.⁵

20
- 0035272287
- An introduction to kernel-based learning algorithms
- DOI 10.1109/72.914517, PII S1045922701037146
- K.-R. Müller, S. Mika, G. Rätsch, K. Tsuda, and B. Schölkopf, IEEE Trans. Neural Networks 12, 181 (2001). ITNNEP 1045-9227 10.1109/72.914517 (Pubitemid 32371478)
- (2001) IEEE Transactions on Neural Networks , vol.12 , Issue.2 , pp. 181-201
- Muller, K.-R.¹ Mika, S.² Ratsch, G.³ Tsuda, K.⁴ Scholkopf, B.⁵

21
- 0003408420
- (MIT Press, Cambridge, MA).
- B. Schölkopf and A. J. Smola, Learning with Kernels: Support Vector Machines, Regularization, Optimization and Beyond (MIT Press, Cambridge, MA, 2002).
- (2002) Learning with Kernels: Support Vector Machines, Regularization, Optimization and beyond
- Schölkopf, B.¹ Smola, A.J.²

22
- 0003684449
- (Springer, New York).
- T. Hastie, R. Tibshirani, and J. J. H. Friedman, The Elements of Statistical Learning (Springer, New York, 2001).
- (2001) The Elements of Statistical Learning
- Hastie, T.¹ Tibshirani, R.² Friedman, J.J.H.³

23
- 84882415695
- 1549-9618 10.1021/ct400195d
- K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O. A. von Lilienfeld, A. Tkatchenko, and K.-R. Muller, J. Chem. Theory Comput. 9, 3404 (2013). 1549-9618 10.1021/ct400195d
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 3404
- Hansen, K.¹ Montavon, G.² Biegler, F.³ Fazli, S.⁴ Rupp, M.⁵ Scheffler, M.⁶ Von Lilienfeld, O.A.⁷ Tkatchenko, A.⁸ Muller, K.-R.⁹

24
- 84885045537
- NJOPFM 1367-2630 10.1088/1367-2630/15/9/095003
- G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld, New J. Phys. 15, 095003 (2013). NJOPFM 1367-2630 10.1088/1367-2630/15/9/095003
- (2013) New J. Phys. , vol.15 , pp. 095003
- Montavon, G.¹ Rupp, M.² Gobre, V.³ Vazquez-Mayagoitia, A.⁴ Hansen, K.⁵ Tkatchenko, A.⁶ Müller, K.-R.⁷ Von Lilienfeld, O.A.⁸

25
- 85032751251
- ISPRE6 1053-5888 10.1109/MSP.2013.2249294
- G. Montavon, M. L. Braun, T. Krueger, and K.-R. Müller, IEEE Signal Process. Mag. 30, 62 (2013). ISPRE6 1053-5888 10.1109/MSP.2013.2249294
- (2013) IEEE Signal Process. Mag. , vol.30 , pp. 62
- Montavon, G.¹ Braun, M.L.² Krueger, T.³ Müller, K.-R.⁴

26
- 0004100594
- (Springer, Berlin).
- S. J. Billinge and M. Thorpe, Local Structure from Diffraction (Springer, Berlin, 1998).
- (1998) Local Structure from Diffraction
- Billinge, S.J.¹ Thorpe, M.²

27
- 2942731012
- G. Forman, J. Mach. Learn. Res. 3, 1289 (2003).
- (2003) J. Mach. Learn. Res. , vol.3 , pp. 1289
- Forman, G.¹

28
- 0003425660
- (Springer, Berlin).
- T. Joachims, Text Categorization with Support Vector Machines: Learning with Many Relevant Features (Springer, Berlin, 1998).
- (1998) Text Categorization with Support Vector Machines: Learning with Many Relevant Features
- Joachims, T.¹

29
- 84901445929
- All calculations are performed within KS spin density functional theory [30,31], with local spin-density approximation exchange-correlation functional [32]. Core states are accounted for in the pseudopotential approximation as implemented in the espresso package [33]. (Equation presented) points are sampled with a Monkhorst-Pack grid [34] with a density of about 1510 Å(Equation presented). Magnetic ordering is assumed to be ferromagnetic.
- All calculations are performed within KS spin density functional theory [30,31], with local spin-density approximation exchange-correlation functional [32]. Core states are accounted for in the pseudopotential approximation as implemented in the espresso package [33]. (Equation presented) points are sampled with a Monkhorst-Pack grid [34] with a density of about 1510 Å(Equation presented). Magnetic ordering is assumed to be ferromagnetic.

30
- 0042113153
- PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
- W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

31
- 10644250257
- PHRVAO 0031-899X 10.1103/PhysRev.136.B864
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

32
- 26144450583
- PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

33
- 70349568754
- JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
- P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
- (2009) J. Phys. Condens. Matter , vol.21 , pp. 395502
- Giannozzi, P.¹

34
- 1842816907
- 0556-2805 10.1103/PhysRevB.13.5188
- H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 0556-2805 10.1103/PhysRevB.13.5188
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

35
- 84901401776
- Inorganic Crystal Structure Database, Version 2010-2, Fachinformationszentrum Karlsruhe
- Inorganic Crystal Structure Database, Version 2010-2, Fachinformationszentrum Karlsruhe, http://www.fiz-karlsruhe.de/icsd-home.html

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