Pillar 3

Published datasets resulting from Pillar 3 "Digital Infrastructure of Open Simulations and Data".

10.24435/materialscloud:yy-ds — Automated computational workflows for muon spin spectroscopy, by I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà
Related MARVEL publication:
- I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi, P. Bonfà, Automated computational workflows for muon spin spectroscopy, Digital Discovery (2025). [Open Access URL]
  Group(s): Pizzi / Project(s): P3, P4
10.17632/7n2r2xh44k.1 — Jupyter widgets and extensions for education and research in computational physics and chemistry, by D. Du, T. J. Baird, K. Eimre, S. Bonella, G. Pizzi
Related MARVEL publication:
- D. Du, T. J. Baird, K. Eimre, S. Bonella, G. Pizzi, Jupyter widgets and extensions for education and research in computational physics and chemistry, Computer Physics Communications 305, 109353 (2024). [Open Access URL]
  Group(s): Bonella, Pizzi / Project(s): P3
10.24435/materialscloud:qt-1s — FINALES - Electrolyte optimization for maximum conductivity and for maximum cycle life, by S. K. Steensen, M. Vogler, F. F. Ramirez, L. Merker, J. Busk, J. M. Carlsson, L. H. Rieger, B. Zhang, F. Liot, G. Pizzi, F. Hanke, E. Flores, H. Hajiyani, S. Fuchs, A. Sanin, M. Gaberšček, I. E. Castelli, S. Clark, T. Vegge, A. Bhowmik, H. S. Stein
Related MARVEL publication:
- M. Vogler, S. K. Steensen, F. F. Ramírez, L. Merker, J. Busk, J. M. Carlsson, L. H. Rieger, B. Zhang, F. Liot, G. Pizzi, F. Hanke, E. Flores, H. Hajiyani, S. Fuchs, A. Sanin, M. Gaberšček, I. E. Castelli, S. Clark, T. Vegge, A. Bhowmik, H. S. Stein, Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations, Advanced Energy Materials 14, 2403263 (2024). [Open Access URL]
  Group(s): Pizzi / Project(s): P3
10.5281/zenodo.10387647 — kefisher98/Multitask_GP: Multi-task methods for predicting molecular properties from heterogeneous data, by K. Fisher, M. Herbst, Y. Marzouk
Related MARVEL publication:
- K. E. Fisher, M. F. Herbst, Y. M. Marzouk, Multitask methods for predicting molecular properties from heterogeneous data, The Journal of Chemical Physics 161, 014114 (2024). [Open Access URL]
  Group(s): Herbst / Project(s): P3
10.24435/materialscloud:vx-ew — A bridge between trust and control: Computational workflows meet automated battery cycling, by P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi
Related MARVEL publication:
- P. Kraus, E. Bainglass, F. F. Ramirez, E. Svaluto-Ferro, L. Ercole, B. Kunz, S. P. Huber, N. Plainpan, N. Marzari, C. Battaglia, G. Pizzi, A bridge between trust and control: computational workflows meet automated battery cycling, Journal of Materials Chemistry A 12, 10773–10783 (2024). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:ph-jb — FINALES (06/2022) – Electrolyte Optimization for Minimum Density and Maximum Viscosity, by M. Vogler, J. Busk, H. Hajiyani, P. B. Jørgensen, N. Safaei, I. E. Castelli, F. F. Ramirez, J. M. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H. S. Stein
Related MARVEL publication:
- M. Vogler, J. Busk, H. Hajiyani, P. B. Jørgensen, N. Safaei, I. E. Castelli, F. F. Ramirez, J. Carlsson, G. Pizzi, S. Clark, F. Hanke, A. Bhowmik, H. S. Stein, Brokering between tenants for an international materials acceleration platform, Matter 6, 2647–2665 (2023). [Open Access URL]
  Group(s): Pizzi / Project(s): P3

10.24435/materialscloud:x0-yf — Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- J. Qiao, G. Pizzi, N. Marzari, Projectability disentanglement for accurate and automated electronic-structure Hamiltonians, npj Computational Materials 9, 208 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:2f-hs — Automated mixing of maximally localized Wannier functions into target manifolds, by J. Qiao, G. Pizzi, N. Marzari
Related MARVEL publication:
- J. Qiao, G. Pizzi, N. Marzari, Automated mixing of maximally localized Wannier functions into target manifolds, npj Computational Materials 9, 206 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:8s-qh — Magnetostriction-driven muon localisation in an antiferromagnetic oxide, by P. Bonfà, I. J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. J. Blundell, R. De Renzi
Related MARVEL publication:
- P. Bonfà, I. J. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. J. Blundell, R. De Renzi, Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide, Physical Review Letters 132, 046701 (2024). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:s4-3h — How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, by E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi
Related MARVEL publication:
- E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Reviews Physics 6, 45 (2024). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4
10.24435/materialscloud:6w-qh — Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows, by M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, D. Prezzi
Related MARVEL publication:
- M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, D. Prezzi, Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows, npj Computational Materials 9, 74 (2023). [Open Access URL]
  Group(s): Pizzi / Project(s): P3
10.24435/materialscloud:36-nd — The Materials Cloud 2D database (MC2D), by D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari
Related MARVEL publication:
- D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Expansion of the Materials Cloud 2D Database, ACS Nano17, 11268–11278 (2023). [Open Access URL]
  Group(s): Marzari, Pizzi / Project(s): P3, P4

10.17632/26py5zz9f8.1 — OSSCAR, an open platform for collaborative development of computational tools for education in science, by J. Ballantyne
Related MARVEL publication:
- 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]
  Group(s): Bonella, Pizzi / Project(s): P3
10.24435/materialscloud:9g-k6 — Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, by L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti
Related MARVEL publication:
- L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, M. Ceriotti, Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling, npj Computational Materials 8, 209 (2022). [Open Access URL]
  Group(s): Ceriotti, Marzari, Pizzi / Project(s): P2, P3, P4
10.24435/materialscloud:jc-ky — A microscopic picture of paraelectric perovskites from structural prototypes, by M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi
Related MARVEL publication:
- 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]
  Group(s): Marzari, Pizzi / Project(s): P3, P4, OSP
10.24435/materialscloud:m4-7f — Machine-learning accelerated identification of exfoliable two-dimensional materials, by M. Tohidi Vahdat, K. Agrawal Varoon, G. Pizzi
Related MARVEL publication:
- 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]
  Group(s): Pizzi / Project(s): P3