ODAC25 Family

4 datasets | 92.8M total configurations

Open Direct Air Capture 2025 datasets from Meta/FAIR Chemistry/LLNL. 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

Overview

Datasets

4

Total Downloads

190

Total Configurations

92.8M

Unique Elements

71

Property Types

3

Methods Used

1

Elements Included

71 Elements
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

Calculated Properties

3 Property Types
Energy (4 datasets) Adsorption Energy (4 datasets) Atomic Forces (4 datasets)

Methods

1 Methods
DFT-PBE+D3

Software

1 Software
VASP 6.3

Member Datasets

4 Datasets
Dataset Name Downloads Configurations Elements Properties Links
Open_Direct_Air_Capture_ODAC2025_Train_Filtered
This is the filtered training split of ODAC25. ODAC25 is a large-scale DFT dataset intended to advance the computational...
 0 36,058,136 62 3 View DOI
Open_Direct_Air_Capture_ODAC2025_Train_Full
This is the full (unfiltered) training split of ODAC25. ODAC25 is a large-scale DFT dataset intended to advance the comp...
 0 54,620,287 71 3 View DOI
Open_Direct_Air_Capture_ODAC2025_Val_Filtered
This is the filtered validation split of ODAC25. Open Direct Air Capture 2025 (ODAC25) is the largest high-quality DFT d...
 58 783,702 32 3 View DOI
Open_Direct_Air_Capture_ODAC2025_Val_Full
The full (unfiltered) validation split of ODAC25.Open Direct Air Capture 2025 (ODAC25) is the largest high-quality DFT d...
 132 1,290,240 42 3 View DOI