Name: JARVIS-QM9-DGL
License: CC-BY-4.0

Dataset

JARVIS-QM9-DGL

Download Original Data Files 59.7 MB

Download Dataset Parquet Files 83.2 MB

Download Dataset XYZ Files 49.6 MB

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Species content of dataset

Name :

JARVIS-QM9-DGL

Authors :

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld

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.

DOI :

https://doi.org/10.60732/403cd4f2 https://commons.datacite.org/doi.org/10.60732/403cd4f2

Cite As :

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

ColabFit ID :

DS_tat5i46x3hkr_0

Extended ID :

JARVIS-QM9-DGL__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_tat5i46x3hkr_0

Date Added :

2023-09-13

License :

CC-BY-4.0

Downloads :

Num. Configurations :

130,831

Num. Atoms :

2,358,210

Calculated Property Types :

energy

Elements :

C (35.23%) F (0.13%) H (51.2%) N (5.67%) O (7.76%)

Methods :

DFT-B3LYP

Software :

Gaussian 09

Publication Link :

https://doi.org/10.1038/sdata.2014.22

Data Source Link :

https://ndownloader.figshare.com/files/28541196

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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