Skip to main content Accessibility help

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

  • Giovanni Pizzi (a1), Atsushi Togo (a2) and Boris Kozinsky (a3)


The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order to harness the available resources and accelerate the field of materials design, it is critically important to develop robust and reusable automation software for preparing and performing multistep computational workflows, starting with crystal structures and ending with material properties. In the domain of first-principles calculations of crystalline materials, we highlight emerging tools for automated symmetry analysis of the atomic and electronic structure. With automation capabilities in hand, the ever-increasing amount of data also becomes a serious bottleneck in terms of organization, analysis, and reproducibility. We describe some of the progress and strategic challenges in the development of a general infrastructure for coupling computational automation with data management, emphasizing data reproducibility and provenance capture.



Hide All
1.Samsonidze, G., Kozinsky, B., Adv. Energy Mater. 8 (20), 1800246R1 (2018).
2.Curtarolo, S., Setyawan, W., Hart, G.L.W., Jahnatek, 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).
3.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).
4.Saal, J.E., Kirklin, S., Aykol, M., Meredig, B., Wolverton, C., JOM 65, 1501 (2013).
5.Larsen, A.H., Mortensen, J.J., Blomqvist, J., Castelli, I.E., Christensen, R., Dulak, M., Friis, J., Groves, M.N., Hammer, B., Hargus, C., Hermes, E.D., Jennings, P.C., Jensen, P.B., Kermode, J., Kitchin, J.R., Kolsbjerg, E.L., Kubal, J., Kaasbjerg, K., Lysgaard, S., Maronsson, J.B., Maxson, T., Olsen, T., Pastewka, L., Peterson, A., Rostgaard, C., Schiøtz, J., Schütt, O., Strange, M., Thygesen, K.S., Vegge, T., Vilhelmsen, L., Walter, M., Zeng, Z., Jacobsen, K.W., J. Phys. Condens. Matter 29, 273002 (2017).
6.Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V.L., Persson, K.A., Ceder, G., Comput. Mater. Sci. 68, 314 (2013).
7.Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N., Kozinsky, B., Comput. Mater. Sci. 111, 218 (2016).
10.Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., Tanaka, I., Comput. Mater. Sci. 128, 140 (2017).
12.Gražulis, S., Merkys, A., Vaitkus, A., Le Bail, A., Chateigner, D., Vilčiauskas, L., Cottenier, S., Björkman, T., Murray-Rust, P., Acta Crystallogr. A Found. Adv. 70, C1736 (2014).
14.Open Databases Integration for Materials Design,
15.Merkys, A., Mounet, N., Cepellotti, A., Marzari, N., Gražulis, S., Pizzi, G., J. Cheminform. 9, 56 (2017).
16.Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M.B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R.A. Jr., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H.-Y., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.-V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S., J. Phys. Condens. Matter 29, 465901 (2017).
18.Materials Cloud,
19.Mounet, N., Gibertini, M., Schwaller, Ph., Campi, D., Merkys, A., Marrazzo, A., Sohier, Th., Castelli, I.E., Cepellotti, A., Pizzi, G., Marzari, N., Nat. Nanotechnol. 13, 246 (2018).
20.Mounet, N., Gibertini, M., Schwaller, Ph., Campi, D., Merkys, A., Marrazzo, A., Sohier, Th., Castelli, I.E., Cepellotti, A., Pizzi, G., Marzari, N., Materials Cloud Archive (2017),
21.Aroyo, M.I., Ed., International Tables for Crystallography A Space-Group Symmetry, 6th ed. (Wiley, 2016).
22.Togo, A., Tanaka, I., Phys. Rev. B Condens. Matter 87, 184104 (2013).
23.Grosse-Kunstleve, R.W., Adams, P.D., Acta Crystallogr. A 55, 383 (1999).
24.Grosse-Kunstleve, R.W., Adams, P.D., Acta Crystallogr. A 58, 60 (2002).
25.Hall, S.R., Acta Crystallogr. A 37, 517 (1981).
26.Shmueli, U., Ed., International Tables for Crystallography B Reciprocal Space, 3rd ed. (Springer, Dordrecht, The Netherlands, 2008).
27.Hinuma, Y., Togo, A., Hayashi, H., Tanaka, I., Condens. Matter Mater. Sci. (2015),
28.Parthé, E., Gelato, L.M., Acta Crystallogr. A 40, 169 (1984).
29.Grosse-Kunstleve, R.W., Sauter, N.K., Adams, P.D., Acta Crystallogr. A 60, 1 (2004).
30.Bilbao Crystallographic Server,
31.Setyawan, W., Curtarolo, S., Comput. Mater. Sci. 49, 299 (2010).
33.AiiDA Plugins for Quantum ESPRESSO,
34.Kozinsky, B., Akhade, S., Hirel, P., Hashibon, A., Elsässer, C., Mehta, P., Logeat, A., Eisele, U., Phys. Rev. Lett. 116, 055901 (2016).



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