JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1000085807126274390621049 | 10000858071262743906210495543563760336215175254002767294945250635122401510786781583229401047757135887124098345196379664060174377832479894562808297442083776 | 2025-04-16T21:43:16 | DS_jz1q9juw7ycj_0 | 1 | Gaussian 09 | DFT-B3LYP | -2.492336 | null | null | null | null | null | null | null | null | null | null | null | CO_5151328608927462810043240 | 5151328608927462810043240066915824306510277026887465029048918255125146420935612031625565912843923047107356547149315926835040039723274715848980011227705831 | 8367514985859136282814735038050283812432282412085662802932141237112503581483975287480371457738628305713704003799214487998372822491578584476415990194334420 | [
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PO_1000064098301684970833578 | 10000640983016849708335786462450151737079624587167330103145447088910822525602136504060319968762520201954858981115917120693853473720084751309173920500160776 | 2025-04-16T16:03:53 | DS_jz1q9juw7ycj_0 | 1 | Gaussian 09 | DFT-B3LYP | -0.20734 | null | null | null | null | null | null | null | null | null | null | null | CO_4479564358663962585150687 | 4479564358663962585150687769328758840122979800890350102904467006527337739829570414706869600244634363988122563309736768049739796796346808552375877459381384 | 2995019948810296773443088544944857424787718395616217159307293486506718247644718050103317244575171734721692416980584293845755603597748756507913004535362287 | [
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PO_1000009275401894102460722 | 10000092754018941024607229176538260355995229726682095763533511342704922839545846446520176614638433690606221225384067544972816178103134780104126713411062858 | 2025-04-16T16:33:14 | DS_jz1q9juw7ycj_0 | 1 | Gaussian 09 | DFT-B3LYP | 1.108694 | null | null | null | null | null | null | null | null | null | null | null | CO_3059385805806643440291538 | 3059385805806643440291538617546924115418307035185187375883941801342903037115849963212715325486684553408389002987108634392965329112991360737575768290513510 | 12821287647421775019438787868508848715823175635154763040453055251258600505408952126759956115295726807893138363864461663623199125183390473932332825142606241 | [
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PO_1000006885346303246225071 | 10000068853463032462250712908751385373893592614751064805537914995018463631370572482660272200249817357864323613388343523454968737426098111603853452290594735 | 2025-04-17T18:37:27 | DS_jz1q9juw7ycj_0 | 1 | Gaussian 09 | DFT-B3LYP | 0.422034 | null | null | null | null | null | null | null | null | null | null | null | CO_7986157848694405858855351 | 7986157848694405858855351124383048525107149353539632960709616372224059503855731649775497429146544922803833471959947107185791470849314924987854405775701089 | 990485483105846039268765812289515704429779790870019242972624034260107980498812030686101027248861562598235505849503111605561723092137695607969931265559595 | [
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End of preview. Expand in Data Studio
Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS QM9 STD JCTC. ColabFit, 2023. https://doi.org/10.60732/5935fa4d
Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS QM9 STD JCTC. ColabFit, 2023. https://doi.org/10.60732/5935fa4dThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jz1q9juw7ycj_0
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https://materials.colabfit.org
Dataset Name
JARVIS QM9 STD JCTC
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 quantum-machine.org. 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)
Dataset authors
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/sdata.2014.22
Original data link
https://ndownloader.figshare.com/files/28715319
License
unknown
Number of unique molecular configurations
130829
Number of atoms
2359192
Elements included
C, F, H, N, O
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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