Pillar 1

Published datasets resulting from Pillar 1 "Design and Discovery of Novel Materials".

10.24435/materialscloud:9k-09 — DFT calculations of surface binding and interstitial hydrogen formation energies for plasma-facing materials, by A. Fedrigucci, N. Marzari, P. Ricci
Related MARVEL publication:
- A. Fedrigucci, N. Marzari, P. Ricci, Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion, PRX Energy 3, 043002 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): P1
10.24435/materialscloud:j5-7n — Deterministic grayscale nanotopography to engineer mobilities in strained MoS₂ FETs, by X. Liu, B. Erbas, A. Conde Rubio, N. Rivano, Z. Wang, J. Jiang, S. Bienz, N. Kumar, T. Sohier, M. Penedo, M. Banerjee, G. Fantner, R. Zenobi, N. Marzari, A. Kis, G. Boero, J. Brugger
Related MARVEL publication:
- X. Liu, B. Erbas, A. Conde-Rubio, N. Rivano, Z. Wang, J. Jiang, S. Bienz, N. Kumar, T. Sohier, M. Penedo, M. Banerjee, G. Fantner, R. Zenobi, N. Marzari, A. Kis, G. Boero, J. Brugger, Deterministic grayscale nanotopography to engineer mobilities in strained MoS_2 FETs, Nature Communications 15, 6934 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): P1
10.24435/materialscloud:th-d5 — First-principles thermodynamics of precipitation in aluminum-containing refractory alloys, by Y. L. Müller, A. Raju Natarajan
Related MARVEL publication:
- Y. L. Müller, A. R. Natarajan, First-principles thermodynamics of precipitation in aluminum-containing refractory alloys, Acta Materialia 274, 119995 (2024). [Open Access URL]
  Group(s): Raju Natarajan / Project(s): P1
10.5281/zenodo.10684869 — Characterization and Simulation Data for the Manuscript: "Adsorption in Pyrene-based Metal-Organic Frameworks: the Role of Pore Structure and Topology", by M. J. Pougin, N. P. Domingues, F. P. Uran, A. Ortega-Guerrero, C. P. Ireland, J. Espín, W. Lee Queen, B. Smit
Related MARVEL publication:
- M. J. Pougin, N. P. Domingues, F. P. Uran, A. Ortega-Guerrero, C. P. Ireland, J. Espín, W. L. Queen, B. Smit, Adsorption in Pyrene-Based Metal-Organic Frameworks: The Role of Pore Structure and Topology, ACS Applied Materials & Interfaces 16, 36586–36598 (2024). [Open Access URL]
  Group(s): Smit / Project(s): P1
10.24435/materialscloud:xh-za — Searching for the thinnest metallic wire, by C. Cignarella, D. Campi, N. Marzari
Related MARVEL publication:
- C. Cignarella, D. Campi, N. Marzari, Searching for the Thinnest Metallic Wire, ACS Nano 18, 16101 (2024). [Open Access URL]
  Group(s): Marzari / Project(s): P1, DD3
10.24435/materialscloud:1m-0s — Machine learning potential for the Cu-W system, by M. Liyanage, V. Turlo, W. A. Curtin
Related MARVEL publication:
- M. Liyanage, V. Turlo, W. A. Curtin, Machine learning potential for the Cu-W system, Physical Review Materials 8, 113804 (2024). [Open Access URL]
  Group(s): Curtin, Turlo / Project(s): P1
10.24435/materialscloud:ah-f4 — Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers, by J. Fernandez Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo
Related MARVEL publication:
- J. F. Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo, Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers, Scripta Materalia 242, 115902 (2024). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.24435/materialscloud:kd-m4 — Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations, by Y. Muller, A. Antusek, L. Jeurgens, V. Turlo
Related MARVEL publication:
- Y. Muller, A. Antušek, L. P. H. Jeurgens, V. Turlo, Anomalously low vacancy formation energies and migration barriers at Cu/AlN interfaces from ab initio calculations, Scripta Materalia 248, 116126 (2024). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.24435/materialscloud:nn-03 — Effect of residual stress and microstructure on mechanical properties of sputter-grown Cu/W nanomultilayers, by G. Lorenzin, F. Klimashin, J. Jeom, Y. Hu, J. Michler, J. Janczak-Rusch, V. Turlo, C. Cancellieri
Related MARVEL publication:
- G. Lorenzin, F. F. Klimashin, J. Yeom, Y. Hu, J. Michler, J. Janczak-Rusch, V. Turlo, C. Cancellieri, Effect of residual stress and microstructure on mechanical properties of sputter-grown Cu/W nanomultilayers, APL Materials 12, 101109 (2024). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.24435/materialscloud:qx-7b — Experimental and ab initio derivation of interface stress in nanomultilayered coatings: application to immiscible Cu/W system with variable in-plane stress, by G. Lorenzin, J. Fernandez Troncoso, M. Liyanage, A. Druzhinin, L. Jeurgens, C. Cancellieri, V. Turlo
Related MARVEL publication:
- G. Lorenzin, J. F. Troncoso, M. Liyanage, A. V. Druzhinin, L. P. H. Jeurgens, C. Cancellieri, V. Turlo, Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress, Applied Surface Science 661, 159994 (2024). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.24435/materialscloud:ya-3k — Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab-initio database., by S. Gramatte, V. Turlo
Related MARVEL publication:
- S. Gramatte, V. Turlo, O. Politano, Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database, Modelling and Simulation in Materials Science and Engineering 32, 045010 (2024). [Open Access URL]
  Group(s): Turlo / Project(s): P1

github.com/JorenBE/GPT-Challenge — GPT-Challenge, by Joren Van Herck, Maria Victoria Gil, and Amir Elahi
Related MARVEL publication:
- J. Van Herck, M. V. Gil, K. M. Jablonka, A. Abrudan, A. S. Anker, M. Asgari, B. Blaiszik, A. Buffo, L. Choudhury, C. Corminboeuf, H. Daglar, A. M. Elahi, I. T. Foster, S. Garcia, M. Garvin, G. Godin, L. L. Good, J. Gu, N. Xiao Hu, X. Jin, T. Junkers, S. Keskin, T. P. J. Knowles, R. Laplaza, M. Lessona, S. Majumdar, H. Mashhadimoslem, R. D. Mcintosh, S. M. Moosavi, B. Mouriño, F. Nerli, C. Pevida, N. Poudineh, M. Rajabi-Kochi, K. L. Saar, F. Hooriabad Saboor, M. Sagharichiha, K. J. Schmidt, J. Shi, E. Simone, D. Svatunek, M. Taddei, I. Tetko, D. Tolnai, S. Vahdatifar, J. Whitmer, D. C. F. Wieland, R. Willumeit-Römer, A. Züttel, B. Smit, Assessment of fine-tuned large language models for real-world chemistry and material science applications, Chemical Science 16, 670–684 (2025). [Open Access URL]
  Group(s): Corminboeuf, Smit / Project(s): P1, P2

github.com/kjappelbaum/gptchem — gptchem, by K. M. Jablonka and B. Miles
Related MARVEL publication:
- K. M. Jablonka, P. Schwaller, A. Ortega-Guerrero, B. Smit, Leveraging large language models for predictive chemistry, Nature Machine Intelligence 6, 161–169 (2024). [Open Access URL]
  Group(s): Smit / Project(s): P1

10.24435/materialscloud:1e-c7 — Solute strengthening of prism edge dislocations in Mg alloys, by M. Rahbar Niazi, W. A. Curtin
Related MARVEL publication:
- M. R. Niazi, W. A. Curtin, Solute strengthening of edge prism dislocations in Mg alloys, European Journal of Mechanics - A/Solids (2023). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:tn-jh — Solute misfit and solute interaction effects on strengthening: A case study in AuNi, by B. Yin, L. Li, S. Drescher, S. Seils, S. Nag, J. Freudenberger, W. Curtin
Related MARVEL publication:
- B. Yin, L. Li, S. Drescher, S. Seils, S. Nag, J. Freudenberger, W. A. Curtin, Solute misfit and solute interaction effects on strengthening: A case study in AuNi, Acta Materialia 257, 119118 (2023). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:bf-5x — Mechanism of thermally-activated prismatic slip in Mg, by X. Liu, W. Curtin
Related MARVEL publication:
- X. Liu, W. A. Curtin, Mechanism of thermally-activated prismatic slip in Mg, Acta Materialia 262, 119402 (2024).[Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:kz-b7 — Atomistic simulations reveal strength reductions due to short-range order in alloys, by X. Liu, W. Curtin
Related MARVEL publication:
- X. Liu, W. A. Curtin, Atomistic simulations reveal strength reductions due to short-range order in alloys, Acta Materialia 263, 119471 (2024). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:ah-f4 — Explaining the effect of in-plane strain on thermal degradation kinetics of Cu/W nano-multilayers, by J. Fernandez Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo
Related MARVEL publication:
- J. F. Troncoso, G. Lorenzin, C. Cancellieri, V. Turlo, Explaining the Effect of In-Plane Strain on Thermal Degradation Kinetics of Cu/W Nano-Multilayers, Acta Materialia, Inc. First Look (2023). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.24435/materialscloud:aj-wq — Machine learning of twin/matrix interfaces from local stress field, by J. Fernandez Troncoso, Y. Hu, N. M. della Ventura, A. Sharma, X. Maeder, V. Turlo
Related MARVEL publication:
- J. F. Troncoso, Y. Hu, N. M. della Ventura, A. Sharma, X. Maeder, V. Turlo, Machine learning of twin/matrix interfaces from local stress field, Computational Materials Science 228, 112322 (2023). [Open Access URL]
  Group(s): Turlo / Project(s): P1
10.5281/zenodo.7590815 — Datasets of evaluated Covalent Organic Frameworks for photocatalysis, by B. Mourino, A. Ortega-Guerrero, K. M. Jablonka, B. Smit
Related MARVEL publication:
- B. Mourino, K. M. Jablonka, A. Ortega-Guerrero, B. Smit, In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach, Advanced Functional Materials 33, 2301594 (2023). [Open Access URL]
  Group(s): Smit / Project(s): P1
10.5445/ir/1000157205 — Raw Data to "The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys", by G. Winkens, A. Kauffmann
Related MARVEL publication:
- G. Winkens, A. Kauffmann, J. Herrmann, A. K. Czerny, S. Obert, S. Seils, T. Boll, C. Baruffi, Y. Rao, W. A. Curtin, R. Schwaiger, M. Heilmaier, The influence of lattice misfit on screw and edge dislocation-controlled solid solution strengthening in Mo-Ti alloys, Communications Materials 4, 26 (2023). [Open Access URL]
  Group(s): Curtin / Project(s): P1

10.24435/materialscloud:9m-4n — Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, by Y. Hu, W. Curtin
Related MARVEL publication:
- Y. Hu, W. A. Curtin, Modeling of precipitate strengthening with near-chemical accuracy: case study of Al-6xxx alloys, Acta Materialia 237, 118144 (2022). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:3f-w3 — A low-temperature prismatic slip instability in Mg understood using machine learning potentials, by X. Liu, M. Rahbar Niazi, T. Liu, B. Yin, W. Curtin
Related MARVEL publication:
- X. Liu, M. R. Niazi, T. Liu, B. Yin, W. A. Curtin, A low-temperature prismatic slip instability in Mg understood using machine learning potentials, Acta Materialia 243, 118490 (2023). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:vy-02 — Machine learning for metallurgy V: A neural-network potential for zirconium data of published plots, by M. Liyanage, D. Reith, V. Eyert, W. A. Curtin
Related MARVEL publication:
- M. Liyanage, D. Reith, V. Eyert, W. A. Curtin, Machine learning for metallurgy V: A neural-network potential for zirconium, Physical Review Materials 6, 063804 (2022). [Open Access URL]
  Group(s): Curtin / Project(s): P1
10.24435/materialscloud:a4-yf — Theory-guided design of high-strength, high-melting point, ductile, low-density, single-phase BCC high entropy alloys, by Y. Rao, C. Baruffi, A. De Luca, C. Leinenbach, W. Curtin
Related MARVEL publication:
- Y. Rao, C. Baruffi, A. D. Luca, C. Leinenbach, W. A. Curtin, Theory-guided design of high-strength, high-melting point, ductile, low-density, single-phase BCC high entropy alloys, Acta Materialia 237, 118132 (2022). [Open Access URL]
  Group(s): Curtin / Project(s): P1

10.5281/zenodo.7186602 — Characterization data for the manuscript: "Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF", by N. P. Domingues, S. M. Moosavi, L. Talirz, K. Maik Jablonka, C. P. Ireland, F. M. Ebrahim, B. Smit
Related MARVEL publication:
- N. P. Domingues, S. M. Moosavi, L. Talirz, K. M. Jablonka, C. P. Ireland, F. M. Ebrahim, B. Smit, Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF, Communications Chemistry 5, 170 (2022). [Open Access URL]
  Group(s): Smit / Project(s): P1