Open Digital Infrastructure
Group Leaders

Overview of the technology powering MARVEL’s “Simulation-as-a-Service” digital infrastructure.

Graphical representation of the provenance of all data and simulations tracked by AiiDA for one of the MARVEL high-throughput project on the discovery of novel 2D materials.
Related publications (until January 2023)
- D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Novel materials in the Materials Cloud 2D database, arXiv:2210.11301 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4, DD3 - D. Du, T. J. Baird, S. Bonella, G. Pizzi, OSSCAR, an Open Platform for Collaborative Development of Computational Tools for Education in Science, Computer Physics Communications 282, 108546 (2023). [Open Access URL]
Dataset on Mendeley.
Group(s): Bonella, Pizzi / Project(s): P3 - L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO_3 by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4 - M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, Microscopic picture of paraelectric perovskites from structural prototypes, Physical Review Research 4, L012042 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP - M. T. Vahdat, K. V. Agrawal, G. Pizzi, Machine-learning accelerated identification of exfoliable two-dimensional materials, Machine Learning: Science and Technology 3, 045014 (2022). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pizzi / Project(s): P3