Skip to main content Accessibility help

Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery

  • Corey Oses (a1), Cormac Toher (a2) and Stefano Curtarolo (a3)


The expansion of programmatically accessible materials data has cultivated opportunities for data-driven approaches. Workflows such as the Automatic Flow Framework for Materials Discovery not only manage the generation, storage, and dissemination of materials data, but also leverage the information for thermodynamic formability modeling, such as the prediction of phase diagrams and properties of disordered materials. In combination with standardized parameter sets, the wealth of data is ideal for training machine-learning algorithms, which have already been employed for property prediction, descriptor development, design rule discovery, and the identification of candidate functional materials. These methods promise to revolutionize the path to synthesis, and ultimately transform the practice of traditional materials discovery to one of rational and autonomous materials design.



Hide All
1.Kohn, W., Sham, L.J., Phys. Rev. 140 (4), A1133 (1965). doi:10.1103/PhysRev.140.A1133.
2.Parr, R.G., Yang, W., Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1994) pp. 142197.
3.Martin, R.M., Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, UK, 2004) pp. 119184, doi:10.1017/CBO9780511805769.
4.Kresse, G., Fürthmüller, J., Phys. Rev. B Condens. Matter 54, 11169 (1996).
5.Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P., Wentzcovitch, R.M., J. Phys. Condens. Matter 21, 395502 (2009).
6.Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J.-Y., Allan, D.C., Comput. Mater. Sci. 25, 478 (2002).
7.Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K., Scheffler, M., Comput. Phys. Commun. 180, 2175 (2009).
8.Haas, P., Tran, F., Blaha, P., Phys. Rev. B Condens. Matter 79, 085104 (2009).
9.Curtarolo, S., Setyawan, W., Hart, G.L.W., Jahnátek, M., Chepulskii, R.V., Taylor, R.H., Wang, S., Xue, J., Yang, K., Levy, O., Mehl, M.J., Stokes, H.T., Demchenko, D.O., Morgan, D., Comput. Mater. Sci. 58, 218 (2012).
10.Setyawan, W., Curtarolo, S., Comput. Mater. Sci. 49, 299 (2010).
11.Calderon, C.E., Plata, J.J., Toher, C., Oses, C., Levy, O., Fornari, M., Natan, A., Mehl, M.J., Hart, G.L.W., Buongiorno Nardelli, M., Curtarolo, S., Comput. Mater. Sci. 108 (Pt. A), 233 (2015).
12.Supka, A.R., Lyons, T.E., Liyanage, L.S.I., D’Amico, P., Al Rahal Al Orabi, R., Mahatara, S., Gopal, P., Toher, C., Ceresoli, D., Calzolari, A., Curtarolo, S., Buongiorno Nardelli, M., Fornari, M., Comput. Mater. Sci. 136, 76 (2017).
13.Scheffler, M., Draxl, C., Computer Center of the Max Planck Society, Garching, NOMAD Repository (2014),
14.Jain, A., Ong, S.P., Hautier, G., Chen, W., Richards, W.D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., Persson, K.A., APL Mater. 1, 011002 (2013).
15.Saal, J.E., Kirklin, S., Aykol, M., Meredig, B., Wolverton, C., JOM 65, 1501 (2013).
16.Landis, D.D., Hummelshøj, J.S., Nestorov, S., Greeley, J., Dułak, M., Bligaard, T., Nørskov, J.K., Jacobsen, K.W., Comput. Sci. Eng. 14, 51 (2012).
17.Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N., Kozinsky, B., Comput. Mater. Sci. 111, 218 (2016).
18.Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R.H., Nelson, L.J., Hart, G.L.W., Sanvito, S., Buongiorno Nardelli, M., Mingo, N., Levy, O., Comput. Mater. Sci. 58, 227 (2012).
19.Taylor, R.H., Rose, F., Toher, C., Levy, O., Yang, K., Buongiorno Nardelli, M., Curtarolo, S., Comput. Mater. Sci. 93, 178 (2014).
20.Rose, F., Toher, C., Gossett, E., Oses, C., Buongiorno Nardelli, M., Fornari, M., Curtarolo, S., Comput. Mater. Sci. 137, 362 (2017).
21.Yang, K., Setyawan, W., Wang, S., Buongiorno Nardelli, M., Curtarolo, S., Nat. Mater. 11, 614 (2012).
22.Isayev, O., Fourches, D., Muratov, E.N., Oses, C., Rasch, K., Tropsha, A., Curtarolo, S., Chem. Mater. 27, 735 (2015).
23.Isayev, O., Oses, C., Toher, C., Gossett, E., Curtarolo, S., Tropsha, A., Nat. Commun. 8, 15679 (2017).
24.Ceder, G., Chiang, Y.-M., Sadoway, D.R., Aydinol, M.K., Jang, Y.-I., Huang, B., Nature 392, 694 (1998).
25.van Roekeghem, A., Carrete, J., Oses, C., Curtarolo, S., Mingo, N., Phys. Rev. X 6, 041061 (2016).
26.Legrain, F., Carrete, J., van Roekeghem, A., Curtarolo, S., Mingo, N., Chem. Mater. 29, 6220 (2017).
27.Nyshadham, C., Oses, C., Hansen, J.E., Takeuchi, I., Curtarolo, S., Hart, G.L.W., Acta Mater. 122, 438 (2017).
28.Perim, E., Lee, D., Liu, Y., Toher, C., Gong, P., Li, Y., Simmons, W.N., Levy, O., Vlassak, J.J., Schroers, J., Curtarolo, S., Nat. Commun. 7, 12315 (2016).
29.Sanvito, S., Oses, C., Xue, J., Tiwari, A., Zic, M., Archer, T., Tozman, P., Venkatesan, M., Coey, J.M.D., Curtarolo, S., Sci. Adv. 3, e1602241 (2017).
30.Bergerhoff, G., Hundt, R., Sievers, R., Brown, I.D., J. Chem. Inf. Comput. Sci. 23, 66 (1983).
31.Mehl, M.J., Hicks, D., Toher, C., Levy, O., Hanson, R.M., Hart, G.L.W., Curtarolo, S., Comput. Mater. Sci. 136, S1 (2017).
32.Hicks, D., Oses, C., Gossett, E., Gomez, G., Taylor, R.H., Toher, C., Mehl, M.J., Levy, O., Curtarolo, S., Acta Crystallogr. A Found. Adv. 74, 184 (2018).
33.Toher, C., Oses, C., Plata, J.J., Hicks, D., Rose, F., Levy, O., de Jong, M., Asta, M.D., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S., Phys. Rev. Mater. 1, 015401 (2017).
34.Nath, P., Plata, J.J., Usanmaz, D., Al Rahal Al Orabi, R., Fornari, M., Buongiorno Nardelli, M., Toher, C., Curtarolo, S., Comput. Mater. Sci. 125, 82 (2016).
35.Nath, P., Plata, J.J., Usanmaz, D., Toher, C., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S., Scr. Mater. 129, 88 (2017).
36.Plata, J.J., Nath, P., Usanmaz, D., Carrete, J., Toher, C., de Jong, M., Asta, M.D., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S., NPJ Comput. Mater. 3, 45 (2017).
37.Toher, C., Plata, J.J., Levy, O., de Jong, M., Asta, M.D., Buongiorno Nardelli, M., Curtarolo, S., Phys. Rev. B Condens. Matter 90, 174107 (2014).
38.Yang, K., Oses, C., Curtarolo, S., Chem. Mater. 28, 6484 (2016).
39.Hedin, L., Phys. Rev. 139, A796 (1965).
40.Aryasetiawan, F., Gunnarsson, O., Rep. Prog. Phys. 61, 237 (1998).
41.Jiang, H., Gomez-Abal, R.I., Rinke, P., Scheffler, M., Phys. Rev. B Condens. Matter 82, 045108 (2010).
42.Ghiringhelli, L.M., Vybiral, J., Levchenko, S.V., Draxl, C., Scheffler, M., Phys. Rev. Lett. 114, 105503 (2015).
43.Ouyang, R., Curtarolo, S., Ahmetcik, E., Scheffler, M., Ghiringhelli, L.M., Phys. Rev. Mater. 2, 083802 (2018).
44.Lederer, Y., Toher, C., Vecchio, K.S., Curtarolo, S., Acta Mater. (2018), doi:10.1016/j.actamat.2018.07.042.
45.Stanev, V., Oses, C., Kusne, A.G., Rodriguez, E., Paglione, J., Curtarolo, S., Takeuchi, I., NPJ Comput. Mater. 4, 29 (2018).
46.Smith, J.S., Isayev, O., Roitberg, A.E., Chem. Sci. 8, 3192 (2017).
47.Walsh, A., Nat. Chem. 7, 274 (2015).
48.Curtarolo, S., Morgan, D., Ceder, G., Calphad 29, 163 (2005).
49.Barber, C.B., Dobkin, D.P., Huhdanpaa, H., ACM Trans. Math. Softw. 22, 469 (1996).
50.Hart, G.L.W., Curtarolo, S., Massalski, T.B., Levy, O., Phys. Rev. X 3, 041035 (2013).
51.Oses, C., Gossett, E., Hicks, D., Rose, F., Mehl, M.J., Perim, E., Takeuchi, I., Sanvito, S., Scheffler, M., Lederer, Y., Levy, O., Toher, C., Curtarolo, S., “AFLOW-CHULL: Cloud-Orientated Platform for Autonomous Phase Stability Analysis,” submitted arXiv:1806.06901 (2018).
52.Gao, M.C., Yeh, J.-W., Liaw, P.K., Zhang, Y., Eds., High-Entropy Alloys: Fundamentals and Applications (Springer, Cham, Switzerland, 2015).
53.Senkov, O.N., Miller, J.D., Miracle, D.B., Woodward, C., Nat. Commun. 6, 6529 (2015).
54.Lim, X., Nature 533, 306 (2016).
55.Senkov, O.N., Wilks, G.B., Miracle, D.B., Chuang, C.P., Liaw, P.K., Intermetallics 18, 1758 (2010).
56.Gludovatz, B., Hohenwarter, A., Catoor, D., Chang, E.H., George, E.P., Ritchie, R.O., Science 345, 1153 (2014).
57.Senkov, O.N., Wilks, G.B., Scott, J.M., Miracle, D.B., Intermetallics 19, 698 (2011).
58.Li, Z., Pradeep, K.G., Deng, Y., Raabe, D., Tasan, C.C., Nature 534, 227 (2016).
59.von Rohr, F., Winiarski, M.J., Tao, J., Klimczuk, T., Cava, R.J., Proc. Natl. Acad. Sci. U.S.A. 113, E7144 (2016).
60.Rost, C.M., Sachet, E., Borman, T., Moballegh, A., Dickey, E.C., Hou, D., Jones, J.L., Curtarolo, S., Maria, J.-P., Nat. Commun. 6, 8485 (2015).
61.Rak, Z., Rost, C.M., Lim, M., Sarker, P., Toher, C., Curtarolo, S., Maria, J.-P., Brenner, D.W., J. Appl. Phys. 120, 095105 (2016).
62.Gild, J., Zhang, Y., Harrington, T., Jiang, S., Hu, T., Quinn, M.C., Mellor, W.M., Zhou, N., Vecchio, K., Luo, J., Sci. Rep. 6, 37946 (2016).
63.Bérardan, D., Franger, S., Dragoe, D., Meena, A.K., Dragoe, N., Phys. Status Solidi RRL 10, 328 (2016).
64.Bérardan, D., Franger, S., Meena, A.K., Dragoe, N., J. Mater. Chem. A 4, 9536 (2016).
65.Hart, G.L.W., Forcade, R.W., Phys. Rev. B Condens. Matter 77, 224115 (2008).
66.Rappe, A.K., Casewit, C.J., Colwell, K.S., Goddard, W.A., Skiff, W.M., J. Am. Chem. Soc. 114, 10024 (1992).
67.Chen, W., Ketkaew, J., Liu, Z., Ojeda Mota, R.M., O’Brien, K., da Silva, C.S., Schroers, J., Scr. Mater. 107, 1 (2015).
68.Schroers, J., Paton, N., Adv. Mater. Proc. 164, 61 (2006).
69.Schroers, J., Hodges, T.M., Kumar, G., Raman, H., Barnes, A.J., Pham, Q., Waniuk, T.A., Mater. Today 14, 14 (2011).
70.Kaltenboeck, G., Demetriou, M.D., Roberts, S., Johnson, W.L., Nat. Commun. 7, 10576 (2016).
71.Schroers, J., Adv. Mater. 22, 1566 (2010).
72.Johnson, W.L., Na, J.H., Demetriou, M.D., Nat. Commun. 7, 10313 (2016).
73.Ashby, M.F., Greer, A.L., Scr. Mater. 54, 321 (2006).
74.Daams, J.L.C., Villars, P., Eng. Appl. Artif. Intell. 13, 507 (2000).
75.Daams, J.L.C., van Vucht, J.H.N., Villars, P., J. Alloys Compd. 182, 1 (1992).
76.van de Walle, A., Calphad 33, 266 (2009).
77.Usanmaz, D., Nath, P., Toher, C., Plata, J.J., Friedrich, R., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S., Chem. Mater. 30, 2331 (2018).
78.Usanmaz, D., Nath, P., Plata, J.J., Hart, G.L.W., Takeuchi, I., Buongiorno Nardelli, M., Fornari, M., Curtarolo, S., Phys. Chem. Chem. Phys. 18, 5005 (2016).
79.Bhadeshia, H.K.D.H., ISIJ Int. 39, 966 (1999).
80.Pyzer-Knapp, E.O., Li, K., Aspuru-Guzik, A., Adv. Funct. Mater. 25, 6495 (2015).
81.Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., Hirzel, T.D., Duvenaud, D., Maclaurin, D., Blood-Forsythe, M.A., Chae, H.S., Einzinger, M., Ha, D.-G., Wu, T., Markopoulos, G., Jeon, S., Kang, H., Miyazaki, H., Numata, M., Kim, S., Huang, W., Hong, S.I., Baldo, M., Adams, R.P., Aspuru-Guzik, A., Nat. Mater. 15, 1120 (2016).
82.Sumpter, B.G., Noid, D.W., Annu. Rev. Mater. Sci. 26, 223 (1996).
83.Breiman, L., Mach. Learn. 45, 5 (2001).
84.Friedman, J.H., Ann. Stat. 29, 1189 (2001).
85.Cortes, C., Vapnik, V., Mach. Learn. 20, 273 (1995). Jong, M., Chen, W., Notestine, R., Persson, K.A., Ceder, G., Jain, A., Asta, M.D., Gamst, A., Sci. Rep. 6, 34256 (2016).
87.Carrete, J., Li, W., Mingo, N., Wang, S., Curtarolo, S., Phys. Rev. X 4, 011019 (2014).
88.Bajusz, D., Rácz, A., Héberger, K., J. Cheminform. 7, 20 (2015).
89.National Institute of Materials Science (NIMS), SuperCon (2011),
90.Henkelman, G., Arnaldsson, A., Jónsson, H., Comput. Mater. Sci. 36, 354 (2006).
91.Gossett, E., Toher, C., Oses, C., Isayev, O., Legrain, F., Rose, F., Zurek, E., Carrete, J., Mingo, N., Tropsha, A., Curtarolo, S., Comput. Mater. Sci. 152, 134 (2018).
92.Crockford, D., JavaScript Object Notation (JSON) Format (2017),


Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery

  • Corey Oses (a1), Cormac Toher (a2) and Stefano Curtarolo (a3)


Altmetric attention score

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed