Pillar 1

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

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