4 papers
Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics
Ljiljana StojanoviÄ, Samuel J. Magorrian, Lara Kabalan +3
Predicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally a…
Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics
Samuel J. Magorrian, Ljiljana StojanoviÄ, Lara Kabalan +4
Ultra-high temperature ceramics (UHTCs) represent a class of crystalline materials for extreme environments. They can withstand extremely high temperatures but are mechanically dif…
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic +2
A significant challenge in computational chemistry is developing approximations that accelerate \emph{ab initio} methods while preserving accuracy. Machine learning interatomic pot…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…