Datasetpublic

colabfit/JARVIS_Open_Catalyst_All

Cite this dataset Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst All. ColabFit, 2023. https://doi.org/10.60732/198ab33a This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_Open_Catalyst_All.

sourceHugging Faceunknownupdated 10mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst All. ColabFit, 2023. https://doi.org/10.60732/198ab33a</details>

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/DS3u17g7ukggi50

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

JARVIS Open Catalyst All

Description

The JARVISOpenCatalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Dataset authors

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi

Publication

https://doi.org/10.1021/acscatal.0c04525

Original data link

https://figshare.com/ndownloader/files/40902845

License

unknown

Number of unique molecular configurations

485236

Number of atoms

37726627

Elements included

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr

Properties included

energy <br> <hr>

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). <br>