mathchem

수리 및 계산화학 python 구현 라이브러리
Mathematical and Computational Chemistry Lecture Implementation Library written in Python
25H1 수리 및 계산화학 강의 구현(충남대학교 화학과)
This project is used as a library for performing molecular orbital calculations and visualizing results in the field of chemistry.
This will be uploaded to PyPI in the future.

Choi Minseo
Sophomore (2025)
Dept. of Chemistry
College of Natural Sciences
Chungnam National University
Daejeon, Republic of Korea

Functionality

This project implements various methods in mathematical and computational chemistry, including:

• Huckel approximation
• Variation Theory
• Particle in a Box model
• Stoichiometry (Molar mass calculation)
• Visualization of results
• Basic linear algebra operations

pip install cnumathchem

Installation

To install the project, clone the repository and install the required packages:

git clone https://github.com/minseo0388/mathchem.git
cd mathchem
pip install -r requirements.txt

And you can also install it directly from PyPI (RECOMMENDED):

pip install cnumathchem

And you should install dependencies for codes (if not already installed):

pip install numpy scipy matplotlib

Usage

To use the library, import the necessary modules and call the functions as needed. Exact usage is provided in example/example.py.

For example:

from cnumathchem.huckelapprox import Huckel
from cnumathchem.variationtheory import VariationTheory
from cnumathchem.stoichiometry import Stoichiometry

# Perform Huckel approximation
# ... (setup code)
results = Huckel(adj_matrix).solve()

# Calculate Molar Mass
mass = Stoichiometry.calculate_molar_mass("C6H12O6")
print(f"Molar Mass: {mass} g/mol")

# Visualize results
# Note: Visualization modules are currently separate scripts in the visualize/ directory
# but can be adapted for library use.