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Composition Analyzer/Featurizer (CAF)

Composition Analyzer/Featurizer (CAF) is a user-interactive Python script that offers tools for generating compositional features from an Excel or .cif files.

It also provides interactive tools used for tasks such as filtering, sorting chemical formulas, and merging Excel files.

Motivation

We developed CAF to aid solid-state chemists and materials scientists in generating compositional training data ranging from dozens to tens of thousands of compounds. Both experimentalists and novices can use this tool to generate their own data with a basic understanding of Python. The codebase is designed for easy customization by beginners

Scope

Formulas containing the following elements are currently supported:

Si, Sc, Fe, Co, Ni, Ga, Ge, Y , Ru, Rh, Pd, In, Sn, Sb, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Os, Ir, Pt, Th, U.

Getting started

To begin using CAF, follow these steps in your command-line interface:

# Download the code
git clone https://github.com/bobleesj/composition-analyzer-featurizer.git

# Navigate to the directory
cd composition-analyzer-featurizer

# Install required packages
pip install -r requirements.txt

# Execute the script
python main.py

Upon running python main.py, you will be prompted to choose from one of the following options by entering the corresponding number:

Options:
1: Filter chemical formulas and generate periodic table heatmap
2: Sort chemical formulas in Excel
3: Create compositional features for formulas in Excel
4: Match .cif files in a folder against Excel
5: Merge two Excel files based on id/entry
Please enter the number of the option you want to run: 1

Flow chart

Here is an overview of the 5 options:

CAF-flowchart

Options

CAF provides 5 interactive options detailed below.

Option 1. Filter - offers analysis capabilities for chemical formulas already prepared in Excel sheets or a folder containing .cif files. It counts and identifies unique elements present, detects errors within the data, and generates a periodic table heatmap. Optionally, it provides two filtering methods: one for removing specific elements and another for categorizing compounds into unary, binary, ternary, and quaternary groups.

periodic talbe heatmap

Option 2. Sort - rearranges a set of chemical formulas in an Excel file based on 3 options.

  1. By label - Sorts elements by a pre-configured label for each element. This option is applicable only for binary and ternary compounds. You may modify the predefined set of elements in data/label.xlsx to add/remove any elements.

    # Binary compounds
A: Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt
B: Si, Ga, Ge, In, Sn, Sb

# Ternary compounds
R: Sc, Y, La, Ce, Py, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Th, U
M: Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt
X: Si, Ga, Ge, In, Sn, Sb

  2. By index - sorts compounds by stoichiometric ratio in either increasing or decreasing order. If the index is the same, the formulas are sorted based on the Mendeleev number provided in data/element_Mendeleev_numbers.xlsx

  3. By property - sorts by the value of an elemental chemical property, choosing from 27 options available in the Oliynyk database. This sorting is limited to 33 elements provided in the Oliynyk elemental property Excel file located at data/element_properties_for_ML.xlsx.

    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 - generates compositional features for formulas in an Excel file and, optionally, a composition-normalized vector using hot encoding. The database for the featurziation is based on the Oliynyk (OLED) peer-reviewed data (DOI).

Options:
  1: Filter chemical formulas and generate periodic table heatmap.
  2: Sort chemical formulas in an Excel file
  3: Create compositional features for formulas in an Excel file.
  4: Match .cif files in a folder against an Excel file.
  5: Merge two Excel files based on id/entry.
Please enter the number of the option you want to run: 3

Available Excel files with a 'Formula' column:
1. A-B database.xlsx
2. A-B features.xlsx
3. binary M-X.xlsx
4. binary_excel.xlsx
5. formulas.xlsx

Enter the number corresponding to the Excel file you wish to select: 5
Selected Excel file: /Users/imac/Downloads/CAF/formulas.xlsx
  1. For binary compounds, 133 binary features defined in feature/binary.py are generated and saved in an Excel file.
  2. For ternary compounds, 204 ternary features from feature/ternary.py are generated for each formula and stored in an Excel file.
  3. For all compounds, regardless of the formula type, a universal set of 112 sorted features and 156 unsorted (containing first and last element values) generated using feature/universal.py
  4. (Optional) Extended features - You can generate an extensive list of features using feature/universal_long.py, feature/binary_long.py, and feature/ternary_long.py. These files include arithmetic operations provided in feature/operation.py. Any columns with overflow or undefined values are removed before the data is saved in Excel files. The column lengths can reach into the thousands.

Here is an example of the first few columns of feature_binary.xlsx for 3 binary formulas provided.

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 - matches .cif files in a folder against an Excel file

This option allows the user to select a folder containing .cif files and an Excel file. The Excel file should include an "Entry" column containing the IDs of the .cif files. The script parses the IDs from the .cif files and compares them with the entries in the Excel file. The Excel file is then updated to filter and display only the entries that match the existing .cif files.

Option 5. Merge - combines two Excel files based on an "Entry" column.

User selects two Excel files to merge based on a common column labeled "Entry". This feature is useful for combining datasets, such as one from a database and another generated using this CAF (Composition Analyzer/Featurizer) or SAF (Structure Analyzer/Featurizer) here.

Installation

Without Conda:

git clone https://github.com/bobleesj/composition-analyzer-featurizer.git
cd composition-analyzer-featurizer
pip install -r requirements.txt
python main.py

With Conda:

git clone https://github.com/bobleesj/composition-analyzer-featurizer.git
cd composition-analyzer-featurizer
conda create -n cif python=3.12
conda activate cif
pip install -r requirements.txt
python main.py

How to ask for help

CAF is also designed for experimental materials scientists and chemists.

  • If you would like to generate features for your interest of system, please feel free to reach out via email or leave an issue.

How to contribute

Here is how you can contribute to the CAF project if you found it helpful:

  • Star the repository on GitHub and recommend it to your colleagues who might find CAF helpful as well. Star GitHub repository
  • Fork the repository and consider contributing changes via a pull request. Fork GitHub repository
  • If you have any suggestions or need further clarification on how to use CAF, please feel free to reach out to Sangjoon Bob Lee (@bobleesj).

Contributors

  • Alex Vtorov - feature
  • Anton Oliynyk - project lead, ideation
  • Danila Shiryaev - sort
  • Emil Jaffal - filter
  • Nikhil Kumar Barua - feature
  • Sangjoon Bob Lee - development lead, integration

Changelog

  • 20240514 - Released repository public