Novel Materials
Group Leaders

Scheme of the workflow that starts with the uploading of the CIF structure of a crystalline material, the curation of its crystal geometry, the computation of pore geometry, thermodynamic and transport properties, and final its performance evaluation and ranking for a specific application.
Related publications (until January 2023)
- 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]
Dataset on Zenodo.
Group(s): Smit / Project(s): P1 - 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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1 - 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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1 - 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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1 - D. Ongari, L. Talirz, K. M. Jablonka, D. W. Siderius, B. Smit, Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks, Journal of Chemical & Engineering Data 67, 1743–1756 (2022). [Open Access URL]
Dataset on GitHub.
Group(s): Smit / Project(s): P1 - 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]
Dataset on Materials Cloud.
Group(s): Curtin / Project(s): P1