Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts
This dataset contains the input (POSCAR, INCAR, POTCAR, KPOINTS, etc.) and output files (OUTCAR, CONTCAR, and other files for particular properties) to reproduce our work and compare with our results.
