Datasets:

colabfit
/

JARVIS-QM9-DGL

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS-QM9-DGL

Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2

This 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_tat5i46x3hkr_0

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Dataset Name

JARVIS-QM9-DGL

Description

The JARVIS-QM9-DGL 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, as implemented with the Deep Graph Library (DGL) Python package. Units for r2 (electronic spatial extent) are a0^2; for alpha (isotropic polarizability), a0^3; 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.

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/28541196

License

CC-BY-4.0

Number of unique molecular configurations

130831

Number of atoms

2358210

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. If cs/ 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).

Cite this dataset Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. JARVIS-QM9-DGL. ColabFit, 2023. https://doi.org/10.60732/403cd4f2