Dataset
Open_Direct_Air_Capture_ODAC2025_Train_Filtered
Species content of dataset
Name :
Open_Direct_Air_Capture_ODAC2025_Train_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 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). Structures identified as problematic by Jin et al. (2025) have been excluded (see https://zenodo.org/records/14802658).
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 Train Filtered." ColabFit, 2025. https://doi.org/None.
ColabFit ID :
Date Added :
2026-04-24
License :
CC-BY-4.0
Downloads :
0
Num. Configurations :
36,058,136
Num. Atoms :
8,523,144,395
Calculated Property Types :
adsorption_energy
atomic_forces
energy
Elements :
Ag (0.03%)
Al (0.11%)
Au (0.02%)
B (0.02%)
Ba (0.01%)
Bi (0.0%)
Br (0.03%)
C (39.78%)
Ca (0.04%)
Cd (0.47%)
Ce (0.01%)
Cl (0.09%)
Co (0.34%)
Cr (0.01%)
Cu (0.65%)
Dy (0.01%)
Er (0.0%)
Eu (0.01%)
F (0.14%)
Fe (0.44%)
Ga (0.01%)
Gd (0.03%)
H (31.32%)
Hf (0.0%)
Hg (0.0%)
Ho (0.0%)
I (0.1%)
In (0.0%)
La (0.05%)
Li (0.04%)
Lu (0.01%)
Mg (0.31%)
Mn (0.22%)
Mo (0.0%)
N (6.74%)
Na (0.02%)
Nb (0.0%)
Nd (0.01%)
Ni (0.41%)
Np (0.0%)
O (16.54%)
P (0.16%)
Pd (0.0%)
Pr (0.0%)
Pt (0.03%)
Re (0.0%)
Ru (0.0%)
S (0.23%)
Sc (0.0%)
Se (0.0%)
Si (0.02%)
Sm (0.01%)
Sr (0.02%)
Tb (0.01%)
Ti (0.0%)
Tm (0.0%)
U (0.0%)
V (0.03%)
W (0.01%)
Y (0.03%)
Zn (1.42%)
Zr (0.02%)
Methods :
DFT-PBE+D3
Software :
VASP 6.3
Publication Link :
Data Source Link :
Other Links :
Spec File :
Configuration Sets by Name :
Configuration Sets by ID :
Name: Open_Direct_Air_Capture_ODAC2025_Train_Filtered
Extended ID: Open_Direct_Air_Capture_ODAC2025_Train_Filtered__Sriram-Brabson-Yu-Choi-Abdelmaqsoud-Moubarak-Haan-Lowe-Brehmer-Kitchin-Welling-Zitnick-Ulissi-Medford-Sholl__DS_qx9u3v4xzt1f_0
Description: This is the filtered 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). Structures identified as 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 (0.03%)
Al (0.11%)
Au (0.02%)
B (0.02%)
Ba (0.01%)
Bi (0.0%)
Br (0.03%)
C (39.78%)
Ca (0.04%)
Cd (0.47%)
Ce (0.01%)
Cl (0.09%)
Co (0.34%)
Cr (0.01%)
Cu (0.65%)
Dy (0.01%)
Er (0.0%)
Eu (0.01%)
F (0.14%)
Fe (0.44%)
Ga (0.01%)
Gd (0.03%)
H (31.32%)
Hf (0.0%)
Hg (0.0%)
Ho (0.0%)
I (0.1%)
In (0.0%)
La (0.05%)
Li (0.04%)
Lu (0.01%)
Mg (0.31%)
Mn (0.22%)
Mo (0.0%)
N (6.74%)
Na (0.02%)
Nb (0.0%)
Nd (0.01%)
Ni (0.41%)
Np (0.0%)
O (16.54%)
P (0.16%)
Pd (0.0%)
Pr (0.0%)
Pt (0.03%)
Re (0.0%)
Ru (0.0%)
S (0.23%)
Sc (0.0%)
Se (0.0%)
Si (0.02%)
Sm (0.01%)
Sr (0.02%)
Tb (0.01%)
Ti (0.0%)
Tm (0.0%)
U (0.0%)
V (0.03%)
W (0.01%)
Y (0.03%)
Zn (1.42%)
Zr (0.02%)
Methods:
DFT-PBE+D3
Software:
VASP 6.3
Number of Configurations: 36,058,136
Number of Atoms: 8,523,144,395
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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