OSP - Open Science Platform

The Open Science Platform represents the core structural effort of MARVEL that would not have been possible and would not exist without this NCCR. At the same time, it aims to be a world-class effort — enabled by our expertise in automatic, robust high-throughput calculations — to develop a computational facility: an infrastructure, based on AiiDA, comparable to that of a synchrotron or another major brick-and-mortar installation where multiple services are offered to the scientific community. These services start with first-principles calculations: from the capability of obtaining equilibrium geometries and energetics with fail-safe “turnkey” solutions, to develop new methods and workflows for computational spectroscopies and microscopies, where vibrational, magnetic, and optical properties, and STM or TEM images can be obtained for a target material or molecule. The Materials Cloud portal provides access to these capabilities, in an Open Science model where calculations can be deployed on the cloud.

Group Leaders

Giovanni Pizzi

Project leader

EPFL, Lausanne

Nicola Marzari

Director

EPFL, Lausanne

Michel Kenzelmann

Group leader

PSI, Villigen PSI

View people involved

This is integrated with data-management-plan ready tools, with the possibility to archive open-access research data with DOIs (Archive section), with entries linked to interactive graphical interfaces to browse the data, inspect the results and how they were generated, reproduce results and allow complex data analytics offline or via the tools available on the site. The Materials Cloud portal also continues its mission of providing curated materials data (Discover section), linked to their entire AiiDA provenance tree (Explore section), and of being a hub of selected educational materials and courses delivered by experts in the field (Learn section).

This project works in tight collaboration with supercomputing centres that are revising their traditional model of being only HPC providers, since more and more cloud computing services and long-term storage need also to be provided. In this respect, it is worth to mention the enthusiastic partnership we have with CSCS, where we spearhead together the model of a Platform-as-a-Service. Last, the use of open-source codes and open-access data also empowers the software and industrial community to build custom solutions based on our open-science framework, and allows us to ignite start-ups and business services.

Related publications (until January 2022)

J. Rizzo, F. Libbi, F. Tacchino, P. J. Ollitrault, N. Marzari, I. Tavernelli, One-particle Green's functions from the quantum equation of motion algorithm, arXiv:2201.01826 (2022). [Open Access URL]
Group(s): Marzari, Tavernelli / Project(s): OSP
J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, M. Bernardi, Ab Initio Electron-Phonon Interactions in Correlated Electron Systems, Physical Review Letters 127, 126404 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
M. T. Vahdat, D. Campi, N. Colonna, N. Marzari, K. V. Agrawal, Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation, The Journal of Physical Chemistry C 125, 18896 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Marzari / Project(s): DD3, OSP
O. Cannelli, N. Colonna, M. Puppin, T. C. Rossi, D. Kinschel, L. M. D. Leroy, J. Löffler, J. M. Budarz, A. M. March, G. Doumy, A. A. Haddad, M. Tu, Y. Kumagai, D. Walko, G. Smolentsev, F. Krieg, S. C. Boehme, M. V. Kovalenko, M. Chergui, G. F. Mancini, Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals, Journal of the American Chemical Society 143, 9048–9059 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann / Project(s): OSP
J. M. d. Almeida, N. L. Nguyen, N. Colonna, W. Chen, C. R. Miranda, A. Pasquarello, N. Marzari, Electronic Structure of Water from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 17, 3923–3930 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pasquarello / Project(s): DD4, OSP
N. E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, I. Dabo, Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps, Applied Sciences 11, 2395 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
C. Oliviero, W. Julia, C. Nicola, L. Ludmila, P. Michele, B. Camila, S. Ilia, K. Franziska, S. Grigory, K. M. V., P. Alfredo, C. Majed, M. G. F., Atomic-level description of thermal fluctuations in inorganic lead halide perovskites, arXiv:2111.02179 (2021).
Dataset on Zenodo.
Group(s): Kenzelmann, Pasquarello / Project(s): DD3, OSP
F. Giorgianni, B. Wehinger, S. Allenspach, N. Colonna, C. Vicario, P. Puphal, E. Pomjakushina, B. Normand, C. Rüegg, Ultrafast Frustration-Breaking and Magnetophononic Driving of Singlet Excitations in a Quantum Magnet, arXiv:2101.01189 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann / Project(s): OSP
R. Mahajan, I. Timrov, N. Marzari, A. Kashyap, Importance of intersite Hubbard interactions in β-MnO₂: A first-principles DFT+U+V study, Physical Review Materials 5, 104402 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
R. Géneaux, I. Timrov, C. J. Kaplan, A. D. Ross, P. M. Kraus, S. R. Leone, Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses, Physical Review Research 3, 033210 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. Katz, A. M. Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy & Environmental Science 14, 2335–2348 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
D. G. Riccardo, C. Nicola, L. Edward, M. Nicola, Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals, arXiv:2111.09550 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Kenzelmann, Marzari / Project(s): OSP
R. Kobayashi, T. P. M. Goumans, N. O. Carstensen, T. M. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, M. Bercx, S. P. Huber, C. S. Adorf, L. Talirz, Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance, Journal of Chemical Education 98, 3163–3171 (2021). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): DD4, OSP
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. D. Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, X. Yang, OPTIMADE, an API for exchanging materials data, Scientific Data 8, 217 (2021). [Open Access URL]
Dataset on Zenodo.
Group(s): Marzari, Pizzi / Project(s): OSP
L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, arXiv:2111.05129 (2021). [Open Access URL]
Group(s): Ceriotti, Marzari, Pizzi / Project(s): DD1, OSP
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, A microscopic picture of paraelectric perovskites from structural prototypes, arXiv:2107.04628 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): OSP
K. M. Jablonka, M. ë. Zasso, L. Patiny, N. Marzari, G. Pizzi, B. Smit, A. V. Yakutovich, Connecting lab experiments with computer experiments: Making “routine” simulations routine, ChemRxiv. Preprint. (2021). [Open Access URL]
Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
N. Biniskos, F. J. d. Santos, K. Schmalzl, S. Raymond, M. d. S. Dias, J. Persson, N. Marzari, S. Blügel, S. Lounis, T. Brückel, Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn₅Si₃, arXiv:2112.03368 (2021). [Open Access URL]
Group(s): Marzari / Project(s): OSP
T. Chiarotti, N. Marzari, A. Ferretti, A unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials, arXiv:2109.07972 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, W. Wenzel, Workflow Engineering in Materials Design within the BATTERY 2030+Project, Advanced Energy Materials 2102638 (2021). [Open Access URL]
Group(s): Laino, Marzari, Pizzi / Project(s): INC1, OSP
S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
L. Talirz, L. M. Ghiringhelli, B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0], Living Journal of Computational Molecular Science 3, 1483 (2021). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
I. Timrov, N. Marzari, M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Physical Review B 103, 045141 (2021). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, M. Gibertini, Shear and Breathing Modes of Layered Materials, ACS Nano 15, 12509–12534 (2021). [Open Access URL]
Tool on Materials Cloud.
Code on GitHub.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
A. V. Yakutovich, O. S. Kristjan Eimre, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021). [Open Access URL]
Dataset on GitHub.
Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD4, OSP
M. Uhrin, S. P. Huber, J. Yu, N. Marzari, G. Pizzi, Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021). [Open Access URL]
Group(s): Marzari, Pizzi / Project(s): OSP
D. Ongari, L. Talirz, B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Central Science 6, 1898 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4, OSP
I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone, Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-ray absorption fine structure experiments and first-principles simulations, Physical Review Research 2, 033265 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Passerone / Project(s): OSP
O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, A. D. Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Physical Review B 102, 035156 (2020).
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, N. Marzari, Pulay forces in density-functional theory with extended Hubbard functionals: from nonorthogonalized to orthogonalized manifolds, Physical Review B 102, 235159 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
1st dataset on Materials Cloud.
2nd dataset on Materials Cloud.
Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli, M. Cococcioni, Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, Physical Review B 101, 064305 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. F. Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, Quantum ESPRESSO toward the exascale, The Journal of Chemical Physics 152, 154105 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, G. Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020). [Open Access URL]
1st dataset on Materials Cloud.
2nd dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi, Automated high-throughput Wannierisation, npj Computational Materials 6, 66 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): DD3, OSP
M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D. N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R. P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M. V. Kovalenko, N. Marzari, M. Grioni, M. Chergui, Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr₃, Physical Review Letters 124, 206402 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): OSP
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, J. R. Yates, Wannier90 as a community code: new features and applications, Journal of Physics: Condensed Matter 32, 165902 (2020). [Open Access URL]
Group(s): Curtin, Marzari, Pizzi, Spaldin, Troyer, Yazyev / Project(s): OSP, PP6
F. Nattino, N. Marzari, Operando XANES from first-principles and its application to iridium oxide, Physical Chemistry Chemical Physics 22, 10807 (2020). [Open Access URL]
Group(s): Marzari / Project(s): HP3, OSP
N. G. Hörmann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, N. Marzari, Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water, npj Computational Materials 5, 100 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pasquarello / Project(s): DD3, OSP
N. Marzari, Materials Informatics: Overview, in Handbook of Materials Modeling: Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2019), pp. 1–7.
Group(s): Marzari / Project(s): OSP
M. Uhrin, G. Pizzi, N. Mounet, N. Marzari, P. Villars, A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database, in Materials Informatics: Methods, Tools and Applications, O. Isayev, A. Tropsha, and S. Curtarolo, eds. (John Wiley & Sons, Ltd, 2019), pp. 149–170.
Group(s): Marzari, Pizzi / Project(s): OSP
N. G. Hörmann, O. Andreussi, N. Marzari, Grand canonical simulations of electrochemical interfaces in implicit solvation models, The Journal of Chemical Physics 150, 041730 (2019).
Group(s): Marzari / Project(s): HP3, OSP
K. Alberi, M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. L. Green, M. Kanatzidis, M. F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. S. Toberer, V. Stevanovic, A. Walsh, N. Park, A. Aspuru-Guzik, D. P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. W. Martin, A. M. Rappe, S. Wei, J. Perkins, The 2019 materials by design roadmap, Journal of Physics D: Applied Physics 52, 013001 (2019). [Open Access URL]
Group(s): Marzari / Project(s): OSP
T. Gorni, I. Timrov, S. Baroni, Spin dynamics from time-dependent density functional perturbation theory, The European Physical Journal B 91, 249 (2018). [Open Access URL]
Group(s): Pizzi / Project(s): OSP
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Computational Materials 4, 72 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): DD3, OSP
G. Pizzi, A. Togo, B. Kozinsky, Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath, MRS Bulletin 43, 696 (2018).
Group(s): Pizzi / Project(s): OSP
G. Pizzi, Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud, in Handbook of Materials Modeling: Methods: Theory and Modeling, W. Andreoni and S. Yip, eds. (Springer, Cham, 2018), pp. 1–24.
Group(s): Pizzi / Project(s): OSP
R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Pizzi / Project(s): DD4, OSP