QM9 Charge Densities and Energies Calculated with VASP

<p>QM9 molecules calculated with VASP using Atomic Simulation Environment with the following parameters:</p> <p>Vasp(xc='PBE', istart=0, algo='Normal', icharg=2, nelm=180, ispin=1, nelmdl=6, isym=0, lcorr=True, potim=0.1, nelmin=5, kpts=[1,1,1], ismear=0, ediff=0.1E-05, sigma=0.1, nsw=0, ldiag=True, lreal='Auto', lwave=False, lcharg=True, encut=400)<br> </p> <p>The resulting CHGCAR files have been compressed with lz4 compression and packed in non-compressed tar archives with up to 1000 structures in each.</p> <p><br></p> <p>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"</p> <p><br></p> <p>The QM9 molecule structures were obtained from https://doi.org/10.6084/m9.figshare.c.978904.v5</p>