Name: Open Direct Air Capture ODAC2025 Val Filtered
License: CC-BY-4.0

Dataset

Open_Direct_Air_Capture_ODAC2025_Val_Filtered

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Species content of dataset

Name :

Open_Direct_Air_Capture_ODAC2025_Val_Filtered

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

Description :

This is the filtered 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. MOFs deemed problematic by Jin et al. (2025) have been excluded (see https://zenodo.org/records/14802658).

DOI :

https://doi.org/None https://commons.datacite.org/doi.org/None

Cite As :

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 Filtered." ColabFit, 2025. https://doi.org/None.

ColabFit ID :

DS_efdsbceoo5gc_0

Extended ID :

Open_Direct_Air_Capture_ODAC2025_Val_Filtered__Sriram-Brabson-Yu-Choi-Abdelmaqsoud-Moubarak-Haan-Lowe-Brehmer-Kitchin-Welling-Zitnick-Ulissi-Medford-Sholl__DS_efdsbceoo5gc_0

Date Added :

2026-04-21

License :

CC-BY-4.0

Downloads :

Num. Configurations :

783,702

Num. Atoms :

171,139,115

Calculated Property Types :

adsorption_energy atomic_forces energy

Elements :

Ag (0.04%) Al (0.12%) C (39.13%) Cd (0.92%) Cl (0.38%) Co (0.44%) Cu (0.73%) Eu (0.01%) F (0.07%) Fe (0.7%) Gd (0.05%) H (29.7%) I (0.12%) Mg (0.44%) Mn (0.11%) Mo (0.01%) N (7.29%) Na (0.01%) Nb (0.02%) Nd (0.03%) Ni (0.34%) O (17.51%) P (0.15%) Pr (0.01%) S (0.17%) Si (0.01%) Sm (0.0%) Sr (0.01%) Tb (0.02%) Y (0.03%) Zn (1.33%) Zr (0.08%)

Methods :

DFT-PBE+D3

Software :

VASP 6.3

Publication Link :

https://doi.org/10.48550/arXiv.2508.03162

Data Source Link :

https://huggingface.co/facebook/ODAC25

Other Links :

https://open-dac.github.io/

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: Open_Direct_Air_Capture_ODAC2025_Val_Filtered Extended ID: Open_Direct_Air_Capture_ODAC2025_Val_Filtered__Sriram-Brabson-Yu-Choi-Abdelmaqsoud-Moubarak-Haan-Lowe-Brehmer-Kitchin-Welling-Zitnick-Ulissi-Medford-Sholl__DS_efdsbceoo5gc_0 Description: This is the filtered 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. MOFs deemed problematic by Jin et al. (2025) have been excluded (see https://zenodo.org/records/14802658). 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 DOI: None Calculated Property Types: adsorption_energy atomic_forces energy Elements: Ag (0.04%) Al (0.12%) C (39.13%) Cd (0.92%) Cl (0.38%) Co (0.44%) Cu (0.73%) Eu (0.01%) F (0.07%) Fe (0.7%) Gd (0.05%) H (29.7%) I (0.12%) Mg (0.44%) Mn (0.11%) Mo (0.01%) N (7.29%) Na (0.01%) Nb (0.02%) Nd (0.03%) Ni (0.34%) O (17.51%) P (0.15%) Pr (0.01%) S (0.17%) Si (0.01%) Sm (0.0%) Sr (0.01%) Tb (0.02%) Y (0.03%) Zn (1.33%) Zr (0.08%) Methods: DFT-PBE+D3 Software: VASP 6.3 Number of Configurations: 783,702 Number of Atoms: 171,139,115 Publication Link: https://doi.org/10.48550/arXiv.2508.03162 Data Source Link: https://huggingface.co/facebook/ODAC25 Other Links: https://open-dac.github.io/

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