James P. Darby

A foundation model for atomistic materials chemistry

Ilyes Batatia, Philipp Benner, Yuan Chiang et al. · The Journal of Chemical Physics · 2025 · 61 citations · Full text

Gaussian approximation potentials: Theory, software implementation and application examples

Sascha Klawohn, James P. Darby, James R. Kermode et al. · The Journal of Chemical Physics · 2023 · 59 citations · Full text

Numerical Analysis, Engineering, Gap Theory +19

Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials

Yizhi Xu, Joseph M. Marrett, Hatem M. Titi et al. · Journal of the American Chemical Society · 2023 · 38 citations · Full text

Materials Science, Chemical Engineering, Csp Procedure +14

Tensor-Reduced Atomic Density Representations

James P. Darby, Dávid Péter Kovács, Ilyes Batatia et al. · Physical Review Letters · 2023 · 37 citations · Full text

Geometric Learning, Engineering, Machine Learning +19

ACEpotentials.jl: A Julia implementation of the atomic cluster expansion

William C. Witt, Cas van der Oord, Elena Gelžinytė et al. · The Journal of Chemical Physics · 2023 · 36 citations · Full text

Resulting Potentials, Engineering, Computational Chemistry +18