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... | null | null | null | null | null | null | null | 11.812713 | 0.704104 | null | CO_9cdc3e4b011262f325f32a8da | 9cdc3e4b011262f325f32a8da33424faf6689da5c290688bca4150a40a921d269787b000d0054bb7608221f0018a57ce87d64ce603a6ff702501af4514b94553 | 6dbfa7160cea011e0045142269e78b395eada3ee45f5449a45be0159ae06d9de60044596f42c3583ec111b925ebf9c152af10cf11cbb1f9d52e7496e05d4392e | [
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End of preview. Expand in Data Studio
Cite this dataset
Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Train. ColabFit, 2025. https://doi.org/None
Cite this dataset
Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Train. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_fanupene3rn7_0
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Dataset Name
Open Catalyst 2025 OC25 Train
Description
The training split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point DFT calculations of catalyst/solvent/ion/adsorbate structures, covering 88 elements, 8 solvents (water, methanol, CCl4, DMSO, benzene, hexane, THF, diethyl ether), 9 ionic species (Cs+, OH-, Li+, SO4^2-, Ca^2+, [Me4N]+, HCO3-, H+, F-), and adsorbates from the OC20 set plus reactive intermediates. Surfaces are derived from 39,821 Materials Project bulk structures with miller indices <= 3. Structures are highly off-equilibrium, sampled from short ab initio molecular dynamics simulations (10-50 steps, 1000K, NVT) or short DFT relaxations (5 ionic steps). The training split contains ~7.4 million structures filtered to total force drift < 1 eV/Å. All DFT calculations used VASP 6.3.2 with the non-spin-polarized RPBE functional supplemented with D3 dispersion correction (zero damping), plane wave cutoff 400 eV, EDIFF=1e-4 eV, k-point reciprocal density of 40, and a dipole correction in the z-direction.
Dataset authors
Sushree Jagriti Sahoo, Mikael Maroschin, Daniel S. Levine, Zachary Ulissi, C. Lawrence Zitnick, Joel B Varley, Joseph A. Gauthier, Nitish Govindarajan, Muhammed Shuaibi
Publication
https://doi.org/10.48550/arXiv.2509.17862
Original data link
https://huggingface.co/facebook/OC25
License
CC-BY-4.0
Number of unique molecular configurations
7395509
Number of atoms
1068208517
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, He, Hf, Hg, I, In, Ir, K, Kr, La, Li, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, O, Os, P, Pb, Pd, Pm, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Xe, Y, Zn, Zr
Properties included
energy, atomic forces
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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