Database of structures for the Na/Hard-Carbon system

Database for training a ML interatomic potential for the Na/C system. It consists of 25184 structures, labelled with DFT energy and forces (1720798 force vectors). The structures include: (a) the highly diverse database of carbon structures by Drautz and co-workers\cite{doi:10.1021/acs.jctc.2c01149} (11483 structures, where we removed structures with forces larger than 150 eV/\AA~or energies per atom higher than 5 eV from the lowest energy structure); (b) a set of molecular flakes cut from the carbon structures by Fortunelli and co-workers\cite{doi:10.1021/acsnano.0c08029} (5410 structures) and Bellucci and co-workers\cite{doi:10.1088/1361-6528/abbe57} (7176 structures); (c) the database of Na clusters by Manna et al.\cite{10.1038/s41597-023-02200-4} (512 structures); (d) distorted Na bulk structures (112 structures); (e) snapshots from molecular dynamics trajectories of single and bilayer graphene sheets, pristine and with a vacancy, with adsorbed Na clusters of various sizes (491 structures. The database was labeled with DFT energy and forces, computed with the Quantum ESPRESSO code version 7.2, using the PBE functional, 60/480 Ry planewave cutoff for the wavefunctions/density, pseudopotentials from the SSSP efficiency library (version 1.3.0). van der Waals contributions to the energy and forces were computed with Grimme's D3 dispersion correction, including Becke-Johnson damping.