Name: JARVIS Open Catalyst 10K
License: CC-BY-4.0

Dataset

JARVIS_Open_Catalyst_10K

Download Original Data Files 51.0 MB

Download Dataset Parquet Files 29.4 MB

Download Dataset XYZ Files 35.9 MB

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Species content of dataset

Name :

JARVIS_Open_Catalyst_10K

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

Description :

The JARVIS_Open_Catalyst_10K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the 10K training, rest validation and test dataset from the Open Catalyst Project (OCP). JARVIS is a set of tools and datasets built to meet current materials design challenges.

DOI :

https://doi.org/10.60732/b10d497c https://commons.datacite.org/doi.org/10.60732/b10d497c

Cite As :

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 10K." ColabFit, 2023. https://doi.org/10.60732/b10d497c.

ColabFit ID :

DS_6dcul0b17524_0

Extended ID :

JARVIS_Open_Catalyst_10K__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_6dcul0b17524_0

Date Added :

2023-09-13

License :

CC-BY-4.0

Downloads :

Num. Configurations :

34,938

Num. Atoms :

2,719,837

Calculated Property Types :

energy

Elements :

Ag (1.13%) Al (4.23%) As (2.13%) Au (1.36%) B (0.05%) Bi (0.74%) C (2.15%) Ca (2.03%) Cd (0.64%) Cl (1.01%) Co (1.6%) Cr (1.28%) Cs (0.32%) Cu (1.77%) Fe (1.3%) Ga (2.66%) Ge (2.06%) H (4.21%) Hf (2.82%) Hg (0.53%) In (1.57%) Ir (1.36%) K (0.81%) Mn (1.11%) Mo (1.6%) N (2.4%) Na (1.17%) Nb (1.81%) Ni (2.55%) O (1.14%) Os (0.69%) P (3.08%) Pb (0.75%) Pd (2.83%) Pt (2.48%) Rb (0.45%) Re (0.62%) Rh (2.34%) Ru (1.61%) S (4.83%) Sb (1.31%) Sc (1.72%) Se (2.78%) Si (3.83%) Sn (1.53%) Sr (1.1%) Ta (1.99%) Tc (0.82%) Te (2.2%) Ti (4.06%) Tl (0.55%) V (2.11%) W (0.91%) Y (1.67%) Zn (1.77%) Zr (2.43%)

Methods :

DFT-rPBE

Software :

VASP

Publication Link :

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

Data Source Link :

https://figshare.com/ndownloader/files/40566122

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