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1. addco2substrate addco2substrate Public

   Fortran tool that adds a CO2 adsorbate to metalloporphyrin structures at a consistent starting geometry for high-throughput DFT screening.

   Fortran

2. mof-co2-ml mof-co2-ml Public

   Random forest prediction of CO2 uptake in 20,000 MOFs at post-combustion conditions from geometric descriptors, with cross-validation and SHAP analysis (ARC-MOF data).

   Jupyter Notebook