Dataset
JARVIS_Open_Catalyst_100K
Download Dataset XYZ file
| Name | JARVIS_Open_Catalyst_100K |
|---|---|
| Extended ID | JARVIS_Open_Catalyst_100K_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_58bps5ff7hqa_0 |
| Description | The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the 100K 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. |
| 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 |
| Elements |
C (2.09%) H (4.18%) O (1.14%) Os (0.71%) Ta (1.92%) Al (4.26%) Cr (1.24%) Ca (2.02%) Si (3.84%) Sr (1.12%) Pt (2.47%) V (2.14%) P (3.11%) W (0.89%) N (2.48%) Ni (2.61%) Ru (1.55%) Zr (2.36%) Cl (1.03%) In (1.57%) Pd (2.8%) Co (1.56%) S (4.88%) Pb (0.75%) Hg (0.55%) Na (1.13%) Ga (2.66%) Ti (4.08%) Rh (2.36%) Au (1.37%) Sc (1.7%) Zn (1.79%) Hf (2.92%) Sn (1.56%) Ge (2.06%) Sb (1.37%) Nb (1.8%) Te (2.11%) Mo (1.58%) Se (2.72%) Cu (1.81%) Y (1.62%) As (2.08%) Mn (1.16%) Fe (1.33%) K (0.82%) Re (0.62%) Ag (1.14%) Tl (0.53%) Rb (0.45%) Cs (0.29%) Ir (1.41%) Cd (0.66%) Bi (0.74%) Tc (0.84%) B (0.04%) |
| Number of Data Objects | 124,943 |
| Number of Configurations | 124,943 |
| Number of Atoms | 9,720,870 |
| Links |
https://github.com/Open-Catalyst-Project/ocp https://jarvis.nist.gov/ https://figshare.com/ndownloader/files/40566122 https://doi.org/10.1021/acscatal.0c04525 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| Data Objects | Too many to display |
| ColabFit ID | DS_58bps5ff7hqa_0 |
| Files | colabfitspec.json |
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