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"

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.

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.

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).

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.

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.

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.

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.

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.