ODAC25 -- Open Direct Air Capture 2025
Collection
Open Direct Air Capture 2025 datasets from Meta/FAIR Chemistry/LLNL. The largest high-quality DFT dataset for Direct Air Capture. • 2 items • Updated
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Cite this dataset
Sriram, A., Brabson, L. M., Yu, X., Choi, S., Abdelmaqsoud, K., Moubarak, E., Haan, P., Löwe, S., Brehmer, J., Kitchin, J. R., Welling, M., Zitnick, C. L., Ulissi, Z., Medford, A. J., and Sholl, D. S. Open Direct Air Capture ODAC2025 Val Full. ColabFit, 2025. https://doi.org/None
Cite this dataset
Sriram, A., Brabson, L. M., Yu, X., Choi, S., Abdelmaqsoud, K., Moubarak, E., Haan, P., Löwe, S., Brehmer, J., Kitchin, J. R., Welling, M., Zitnick, C. L., Ulissi, Z., Medford, A. J., and Sholl, D. S. Open Direct Air Capture ODAC2025 Val Full. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
Open Direct Air Capture ODAC2025 Val Full
Description
The full (unfiltered) validation split of ODAC25.Open Direct Air Capture 2025 (ODAC25) is the largest high-quality DFT dataset for Direct Air Capture, containing over 15,000 Metal-Organic Frameworks (MOFs), including experimental, defective, synthetic, and amine-functionalized MOFs, with 4 adsorbates: CO2, H2O, N2, and O2. ODAC25 significantly improves upon ODAC23 by adding functionalized MOFs, new adsorbates (N2 and O2), higher k-point convergence, and re-relaxations of empty MOFs. The dataset contains three partitions: (1) mof_plus_adsorbate includes full DFT relaxations of different adsorbates on various MOFs; (2) mof includes re-relaxations of empty MOFs; (3) gcmc includes DFT single points of configurations derived from Grand Canonical Monte Carlo (GCMC) simulations.
Dataset authors
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu, Sihoon Choi, Kareem Abdelmaqsoud, Elias Moubarak, Pim de Haan, Sindy Löwe, Johann Brehmer, John R. Kitchin, Max Welling, C. Lawrence Zitnick, Zachary Ulissi, Andrew J. Medford, David S. Sholl
Publication
https://doi.org/10.48550/arXiv.2508.03162
Original data link
https://huggingface.co/facebook/ODAC25
License
CC-BY-4.0
Number of unique molecular configurations
1290240
Number of atoms
286971239
Elements included
Ag, Al, Bi, Br, C, Cd, Ce, Cl, Co, Cr, Cu, Eu, F, Fe, Gd, H, Hg, I, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, P, Pr, S, Sc, Se, Si, Sm, Sr, Tb, Th, U, V, Y, Zn, Zr
Properties included
energy, adsorption 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).
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