LinusP217

RamanSPy

RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

dft-h2-1s

jchemed-chemoinformatics

VibHam

Spectroscopic Analysis of Diatomic Molecules

pysycomp

Documentation of the Pysces code

python-package-best-practices

Hands-on workshop showing good software development practices to create a Python package.

SciCompforChemists

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

mofun

chemiscope

An interactive structure/property explorer for materials and molecules

Automatic-Band-Gap-Extractor

Automated direct band gap extractor from many measured reflectance samples at a time using recursive segmentation and regression fitting of Tauc plots.

absorption_tauc_plot

Process UV-Vis absorption spectra, make Tauc transformation for direct/indirect allowed transition, extract band gap values for corresponding transition type, and plot figures

basis_set_exchange

A repository for quantum chemistry basis sets

awesome-python-chemistry

A curated list of Python packages related to chemistry

psi4numpy

Combining Psi4 and Numpy for education and development.

chempy

⚗ A package useful for chemistry written in Python

ljmd

Lennard-Jones Molecular Dynamics for beginners

ColabChem

DFT_summer_2022

Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

fitspy

Generic tool dedicated to fit spectra in python

ElATools

ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

docx2pdf

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

WebPlotDigitizer

Computer vision assisted tool to extract numerical data from plot images.

periodic_trends

Python script to plot periodic trends as a heat map over the periodic table of elements

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

esigen

:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io

echem

eChem: Jupyter book on theoretical chemistry

python_1d_dft

1D density functional theory code in Python

uvPlotter