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Extended ID JARVIS_QM9_STD_JCTC_RamakrishnanDralRuppLilienfeld__DS_jz1q9juw7ycj_0
Description The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at Units for r2 (electronic spatial extent) are a^2; for alpha (isotropic polarizability), a^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.For the first iteration of DFT calculations, Gaussian 09’s default electronic and geometry thresholds have been used for all molecules. For those molecules which failed to reach SCF convergence ultrafine grids have been invoked within a second iteration for evaluating the XC energy contributions. Within a third iteration on the remaining unconverged molecules, we identified those which had relaxed to saddle points, and further tightened the SCF criteria using the keyword scf(maxcycle=200, verytight). All those molecules which still featured imaginary frequencies entered the fourth iteration using keywords, opt(calcfc, maxstep=5, maxcycles=1000). calcfc constructs a Hessian in the first step of the geometry relaxation for eigenvector following. Within the fifth and final iteration, all molecules which still failed to reach convergence, have subsequently been converged using opt(calcall, maxstep=1, maxcycles=1000)
Authors Raghunathan Ramakrishnan
Pavlo O. Dral
Matthias Rupp
O. Anatole von Lilienfeld
DOI 10.60732/5935fa4d

Cite as: Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. "JARVIS QM9 STD JCTC." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (35.26%)
H (51.22%)
N (5.62%)
O (7.77%)
F (0.13%)
Number of Data Objects 130,829
Number of Configurations 130,829
Number of Atoms 2,359,192
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_jz1q9juw7ycj_0
Files colabfitspec.json

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