NMC Li-ion Battery Cathode Energies and Charge Densities

This dataset contains charge densities for NMC (Ni, Mn and Co) 2x2x1 supercell (12 transition metal atoms

and 12 Li/vacancy site) with varying levels of Li content. For each structure we first randomly

sample the number of Mn, Ni and Co atoms given that the total number of transition metal

atoms is 12 and then randomly assign them to the transition metal positions of the lattice.

Similarly the number of vacancies is uniformly sampled between 0 and 12 and vacancies are

assigned to the Li site. The generated configurations are then relaxed in two steps: First we

relax the atom positions with fixed cell parameters and then we allow both positions and cell

parameters to relax. We keep only the electron density (CHGCAR) file after the last cell

relaxation step. The atoms are relaxed until forces on each atom are lower than 0.01 eV/Å.

The final relaxation is done with the following VASP settings through the Atomic Simulation Environment:

xc='PBE', gga='PS', istart=1, algo='Normal', icharg=1, nelm=1800, ispin=1, nelmdl=6, isym=0, lcorr=True, potim=0.1, nelmin=5, kpts=[3,3,1], ismear=0, ediff=0.1E-03, ediffg=-0.05, sigma=0.1, nsw=200, isif=3, ibrion=2, ldiag=True, lreal='Auto', lwave=False, lcharg=True, prec='Normal'

The resulting CHGCAR files have been compressed with lz4 compression and packed in non-compressed tar archives with up to 1000 structures in each.

The datasplits json files contain the indices (0-index) of the train, validation and test sets used in the paper "Graph neural networks for fast electron density estimation of molecules, liquids, and solids"