How to use CAF App

The CAF App (GitHub) offers a total of 5 options to help you analyze and manipulate chemical formulas. These options are designed to prepare a dataset for ML applications.

Note

The installation guide is provided in Method 1. Using CAF Application.

Option 1. Filter - analyze chemical formulas in Excel or a folder of .cif files. Counts unique elements, detects errors, generates a periodic table heatmap, and provides filtering methods.

Option 2. Sort - rearrange chemical formulas in Excel by:

1. Label (pre-configured for binary/ternary compounds, editable in data/sort/custom-labels.xlsx)

2. Index (stoichiometric ratio, then Mendeleev number)

3. Property (27 elemental properties from the Oliynyk database)

Available columns for sorting:

1. Atomic weight
2. Atomic number
3. Period
4. Group
5. Mendeleev number
6. valence e total
7. unpaired electrons
8. Gilman no. of valence electrons
9. Zeff
10. Ionization energy (eV)
11. CN
12. ratio n closest/CN
13. polyhedron distortion (dmin/dn)
14. CIF radius element
15. Pauling, R(CN12)
16. Pauling EN
17. Martynov Batsanov EN
18. Melting point, K
19. Density, g/mL
20. Specific heat, J/g K
21. Cohesive energy
22. Bulk modulus, GPa
23. Abundance in Earth's crust
24. Abundance in solar system (log)
25. HHI production
26. HHI reserve
27. cost, pure ($/100g)

Option 3. Features - generate compositional features for formulas in Excel, including a composition-normalized vector using hot encoding. The database is based on the Oliynyk (OLED) data (DOI).

• 133 binary features (features/binary.py)

• 204 ternary features (features/ternary.py)

• 305 quaternary features (features/quaternary.py)

• Universal set of 112 sorted and 156 unsorted features (feature/universal.py)

• (Optional) Extended features (thousands of columns possible)

Example of feature_binary.xlsx:

Formula	index_A	index_B	normalized_index_A	normalized_index_B	largest_index	smallest_index	avg_index	atomic_weight_weighted_A+B
NdSi2	1	2	0.333	0.667	2	1	1.5	144.242
Th2Os	2	1	0.667	0.333	2	1	1.5	464.076
Sn5Co2	5	2	0.714	0.286	5	2	3.5	593.55

Option 4. Match - match .cif files in a folder against an Excel file by the “Entry” column.

Option 5. Merge - combine two Excel/CSV files based on the “Entry” column.

This is useful when you want to enrich composition-based features from the CAF App output with structure-based features from the SAF App.