Cas van der Oord

Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev et al. · npj Computational Materials · 2021 · 225 citations · Full text

Engineering, Performant Implementation, Material Simulation +18

Atomic cluster expansion: Completeness, efficiency and stability

Geneviève Dusson, Markus Bachmayr, Gábor Csányi et al. · Journal of Computational Physics · 2022 · 139 citations

Cluster Science, Engineering, Physics +6

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera et al. · Journal of Chemical Theory and Computation · 2021 · 111 citations · Full text

Engineering, Computational Chemistry, Chemistry +18

Regularised atomic body-ordered permutation-invariant polynomials for the construction of interatomic potentials

Cas van der Oord, Geneviève Dusson, Gábor Cśanyi et al. · Machine Learning Science and Technology · 2020 · 96 citations · Full text

Hyperactive learning for data-driven interatomic potentials

Cas van der Oord, Matthias Sachs, Dávid Péter Kovács et al. · npj Computational Materials · 2023 · 93 citations · Full text