Datasets:

colabfit
/

Open_Direct_Air_Capture_ODAC2025_Train_Full

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Open Direct Air Capture ODAC2025 Train Full

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 Train Full. ColabFit, 2025. https://doi.org/None

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Dataset Name

Open Direct Air Capture ODAC2025 Train Full

Description

This is the full (unfiltered) training split of ODAC25. ODAC25 is a large-scale DFT dataset intended to advance the computational screening of Metal-Organic Framework (MOF) sorbents for direct air capture (DAC) of atmospheric CO2 from humid air. Spanning ~15,000 MOFs, including experimental, defective, synthetic, and amine-functionalized frameworks, the dataset comprises nearly 60 million single-point calculations covering four adsorbates: CO2, H2O, N2, and O2. All calculations were performed with VASP 6.3 using the PBE functional augmented with D3 dispersion corrections (Becke-Johnson damping). Spin-polarized calculations (ISPIN=2) were used throughout. Relative to ODAC23, ODAC25 adds two new adsorbates (N2 and O2), functionalized MOF variants, improved k-point convergence, and re-relaxations of bare MOF cells. Three configuration sets are provided: mof_plus_adsorbate (full DFT relaxations of adsorbate-loaded MOFs), mof (re-relaxations of empty frameworks), and gcmc (DFT single points derived from Grand Canonical Monte Carlo 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

54620287

Number of atoms

12829845961

Elements included

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, P, Pd, Pr, Pt, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Tb, Te, Th, Ti, Tm, U, V, W, 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. If cs/ 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).