96 citations · 158 across the 3 of their papers we have counts for
Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2021★ 1 cited
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies
Marcin Krynski, Mariana Rossi
We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally eff…
cond-mat.mtrl-sci2017★ 96 cited
Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures
So Fujikake, Volker L. Deringer, Tae Hoon Lee +3
We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GA…