DAC-SIM

Associated dataset and files for the paper entitled

"Accelerating CO2 Direct Air Capture Screening for Metal-Organic Frameworks with a Transferable Machine Learning Force Field"

1. GoldDAC.zip
   - The dataset used to train and evaluate the developed MLFF (MACE-DAC).
   - General descriptions were provided in Readme.md file in the .zip file.
   
   
2. DACSIM_optimized_coremof_2019_asr.zip
   - 7,906 frameworks undergone geometry optimization using MLFF (MACE-DAC-1) were provided as .cif file.
   - Excluding frameworks with more than 250 atoms, 8,131 frameworks from CoRE MOF 2019 ASR database were initially considered.
   - A few frameworks (~2.8 %) were failed during geometry optimization stage.
   
   
3. chemically_correct_promising_mofs.zip
   - 118 chemically correct frameworks suitable for DAC application were provided as .cif file.
   - A total of 161 frameworks were originally regarded as promising during screening stage; however, 43 of them contain chemically impractical moieties (e.g. missing hydrogen atom or overlapping of atoms due to symmetry issues).
   
   
4. Exp_cifs_with_ddec_charges.zip
   - 15 frameworks which were used for comparing simulated and experimental CO2 Qst.
   - Point charges were already wrapped following DDEC scheme.
   
   
5. DACSIM_screening_coremof_2019_asr.csv
   - Screening results for 7,906 geometry optimized frameworks.
   - Adsorption properties (e.g. averaged interaction energy, Henry's law coefficient, and heat of adsorption) calculated from the Widom insertion Monte Carlo (MC) simulation were collected.
   - Two independent calculations were conducted and the mean value of those two calculations were set as the final value.
   
   
6. DACSIM-Qst_vs_ODAC23-Eint.csv
   - Minimum interaction energy (referred to adsorption energy in the orginal paper) obtained from ODAC 2023 database were provided with heat of adsorption (Qst) values calculated in this work.
   - A total of 2,794 frameworks existed across both dataset.
   
   
7. DACSIM_FF_screening.csv
   - Qst calculated using a classical force field (a combination of universal force field and DDEC charges) were provided with Qst values calculated in this work.
   - A total of 2,654 frameworks existed across both dataset.
   
   
8. Feature_analysis.csv
   - A file that describes what chemical features the 118 chemcially correct promising MOFs contain.
   - If the framework contain certain feature, it designate as 1; otherwise, it designate as 0.