Name: OC20 S2EF train 2M
License: CC-BY-4.0

Dataset

OC20_S2EF_train_2M

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Name	OC20_S2EF_train_2M
Extended ID	OC20_S2EF_train_2M__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_7qi6dh0ig7sd_0
Description	OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others.
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
DOI	None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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. "OC20 S2EF train 2M." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	adsorption_energy atomic_forces energy
Elements	Ag (1.57%) Al (3.44%) As (2.18%) Au (1.64%) B (0.04%) Bi (0.98%) C (2.32%) Ca (2.18%) Cd (0.9%) Cl (2.24%) Co (1.11%) Cr (0.91%) Cs (0.49%) Cu (1.81%) Fe (0.93%) Ga (2.81%) Ge (1.9%) H (5.56%) Hf (2.17%) Hg (1.02%) In (2.08%) Ir (1.01%) K (1.39%) Mn (0.92%) Mo (1.19%) N (2.39%) Na (1.95%) Nb (1.37%) Ni (1.95%) O (1.43%) Os (0.46%) P (2.85%) Pb (1.05%) Pd (2.53%) Pt (2.02%) Rb (0.82%) Re (0.57%) Rh (1.72%) Ru (1.03%) S (6.16%) Sb (1.58%) Sc (1.4%) Se (3.68%) Si (3.01%) Sn (1.83%) Sr (1.29%) Ta (1.36%) Tc (0.54%) Te (3.01%) Ti (3.0%) Tl (0.91%) V (1.53%) W (0.66%) Y (1.46%) Zn (1.85%) Zr (1.79%)
Number of Configurations	2,000,000
Number of Atoms	146,496,199
Links	https://fair-chem.github.io/core/datasets/oc20.html https://doi.org/10.1021/acscatal.0c04525
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1000363736261737432820668 PO_1004842717174244363137768 PO_1012678573519475275029693 PO_1068694219740599549784629 PO_1115272762021746834173845 PO_1116350415547554080088569 PO_1122354817311869089923921 PO_1129077455377855142907952 PO_1134023364955286707528882 PO_1143883467930988731916993 PO_1147772245616648134753768 PO_1150934468241519219340417 PO_1153128641630572721947053 PO_1181403847883609262600409 PO_1192371471070972446006870 PO_1203390097110864546234733 PO_1206839571224130524732452 PO_1242301845129277636123404 PO_1255278196627733300516541 PO_1258645901528689150145297 PO_1272715723958764856659982 PO_1326016649297830220187151 PO_1331059345380947110033686 PO_1331231251066314118751135 PO_1331480798931977829165839 PO_1422080401004369894628230 PO_2122690940686474977976409 PO_2161335877938115830894691 PO_2321589191930970334361100 PO_2334381842246561105262221 PO_2411321896999179681772095 PO_2448694898924848408027305 PO_2679011135810216358127827 PO_2732916211902599995794986 PO_2850927863678588528281300 PO_3149435095466209464029123 PO_3404647557371471786043164 PO_3435666311498619265044957 PO_3579374589686086264400494 PO_3782896192908559668368545 PO_3856747157488838547134579 PO_4038462141362818754208610 PO_4069807366763721729556870 PO_4351731307541470318226520 PO_4371244393912452896486384 PO_4483951788475732778186223 PO_4540422452780161706227632 PO_4633318167044701624396946 PO_4922068286826342122990046 PO_4983296746919283079612106 PO_5160710585385856044976660 PO_5548072374309331506140071 PO_5574060051419619392625490 PO_5745728164569582079924451 PO_6110746568549726346802372 PO_6514167145525389675755048 PO_6643566527280392946984402 PO_6721222711086159875516732 PO_7033536057067197647538029 PO_7445901999273894666761386 PO_7530102120255576139475406 PO_7534954757975685320175161 PO_7682010888211061162042997 PO_7860812078342002784374489 PO_7901689219287468453090018 PO_8263472913500357058998062 PO_8315556221094722589527311 PO_8346364929796497705729875 PO_8684687804429834341141275 PO_8812888394970685470498352 PO_8915081826103409499153123 PO_9068971482180150579539678 PO_9173391422725517090593220 PO_9193671400698667995647629 PO_9918724957433531460090256 PO_9924124758024711215714411
ColabFit ID	DS_7qi6dh0ig7sd_0
Files	colabfitspec.json

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