Browsing by Author "Rossignol, Hugo Alexandre"

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    • Machine Learning for Novel Ternary Materials Discovery 

      Rossignol, Hugo Alexandre (Trinity College Dublin. School of Physics. Discipline of Physics, 2024)
      First principles codes based on DFT are now sufficiently accurate and efficient that they can be used in the design of novel materials with specifically selected properties. Doing so requires checking whether a compound ...

    • Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams 

      Rossignol, Hugo Alexandre; Sanvito, Stefano; Minotakis, Michael; Cobelli, Matteo (Journal of Chemical Information and Modeling, 2024-01-25)
      In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab initio calculations covering a wide range of compositions and structures. These are essential to building ...