40 citations · 40 across the 3 of their papers we have counts for
4 papers
Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials
Yizhi Xu, Jordan Dorrell, Katarina Lisac +4
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-t…
Structure prediction of stable sodium germanides at 0 and 10 GPa
James P. Darby, Angela F. Harper, Joseph R. Nelson +1
In this work we used random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-through…
Tensor-reduced atomic density representations
James P. Darby, Dávid P. Kovács, Ilyes Batatia +4
Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials,…
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…