balance-rxns

A Python package for balancing chemical equations and finding possible reactions.

中文文档

Installation

pip install balance-rxns

Features

• Automatically balance chemical equations
• Find all possible reactions from given reactants and products
• Support for complex chemical formulas
• Accurate calculations based on sympy and pymatgen

Usage

Basic Usage

from balance_rxns import balance_rxns

# Define reactants and products
reactants = ("Fe", "O2")
products = ("FeO", "Fe2O3", "Fe3O4")

# Find all possible balanced equations
results = balance_rxns(reactants, products)

# Print results
for equation, reactant_coeffs, product_coeffs in results:
    print(equation)

Output:

2Fe + O2 -> 2FeO
4Fe + 3O2 -> 2Fe2O3
3Fe + 2O2 -> Fe3O4

Advanced Options

# Limit the number of products
results = balance_rxns(
    reactants=["Cu", "Al2O3"],
    products=["CuAlO2"],
    max_products_in_equation=2,  # Maximum 2 products per equation
    require_all_reactants_used=True  # Require all reactants to be used
)

for equation, r_map, p_map in results:
    print(f"Equation: {equation}")
    print(f"Reactant coefficients: {r_map}")
    print(f"Product coefficients: {p_map}")
    print()

Parameters

• reactants: List or tuple of reactant chemical formulas
• products: List or tuple of product chemical formulas
• max_products_in_equation: Maximum number of products in each equation (default: all)
• require_all_reactants_used: Whether all reactants must be used (default: True)

Return Value

Returns a list where each element contains:

1. String representation of the balanced equation
2. Dictionary of reactants with their coefficients
3. Dictionary of products with their coefficients

Dependencies

• pymatgen >= 2024.1.0
• sympy >= 1.12.0

License

MIT License

Contributing

Issues and Pull Requests are welcome!

Changelog

0.1.0 (2026-01-30)

• Initial release
• Support for chemical equation balancing