This repository contains data from density functional theory (DFT) calculations, Car-Parrinello and Born-Oppenheimer molecular dynamics (CPMD & BOMD) simulations, and classical molecular dynamics simulations using machine-learned interatomic potentials (MLIP) trained with optimal set of hyperparameters. This data is associated with the following research manuscripts or preprints. Some of it is also available in the Coe-NOMAD repository under the CC BY 4.0 license.
Ge20Te73I7
CPMD
Quantitative assessment of the structure of chalcohalide glass by first-principles molecular dynamics
Phys. Rev. B 103 (2021) 094204 NOMAD