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QM9 Charge Densities and Energies Calculated with VASP

QM9 molecules calculated with VASP using Atomic Simulation Environment with the following parameters:

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)

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"


The QM9 molecule structures were obtained from https://doi.org/10.6084/m9.figshare.c.978904.v5

Funding

VILLUM FONDEN research grant (00023105)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)