Base de données de configurations atomiques sur le silicium et la silice

It was designed and generated as part of a joint modeling project involving silicon, silica, and oxygen. Thousands of quantum mechanical calculations were carried out using the Quantum ESPRESSO software to build this database.

Each file with the .out extension contains essential information such as the simulation box lattice parameters, the number of atoms, the total energy, the atomic forces, and the stress tensor. These data are extracted to train machine learning-based interatomic potentials. The subset of data related to oxygen also includes files in .cfg format, which contain similar information: the simulation box, the number of atoms, energy, forces, and stress.