781 citations · 1.6k across the 27 of their papers we have counts for
3 papers · 1 filter
Compressing local atomic neighbourhood descriptors
James P. Darby, James R. Kermode, Gábor Csányi
Many atomic descriptors are currently limited by their unfavourable scaling with the number of chemical elements e.g. the length of body-ordered descriptors, such as the Smooth…
Synergistic coupling in ab initio-machine learning simulations of dislocations
Petr Grigorev, Alexandra M. Goryaeva, Mihai-Cosmin Marinica +2
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing me…
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…