kjappelbaum / prisma-adosorbaphore

"Adsorbaphores" for carbon capture from cement flue gas

Requirements

mofchecker 
pandas 
git+https://github.com/kjappelbaum/MMD-critic.git
pycm 
shap
scikit-learn
fastcore

Data

• data/CIF-Files contains the structure files of all structures we considered
• data/Cement_Storage_UK_TSA.csv contains the KPIs used as labels in the ML approach
• data/features contains the features computed using mofdscribe
• data/ph_feat_new_2 contains persistence homology features computed with optimized settings
• visuals contains all the generated plots and figures

Notebooks

• 01_initial_model.ipynb builds and initial classifier on a broad feature set
• 02_prototypes.ipynb: performs the maximum-mean discrepancy analysis
• 03_halogen_oms_significance_test.ipynb: performs significance tests for the influence of halogens and open metal sites
• 04_shap_analysis.ipynb performs the SHAP analysis for the nCAC metric
• 05_shap_analysis_water_reistance.ipynb performs the SHAP analysis for the water resistance metric