Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

a unified interface for molecular harmonic vibrational frequency calculations

QuAcK: a software for emerging quantum electronic structure methods

QUESTDB: A Database of Highly-Accurate Excitation Energies

GPU-accelerated MOLGW with OpenACC

atomate is a powerful software for computational materials science and contains pre-built workflows.

GL Wavefunction Visualizer

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

100 simple & elegant HTML templates 💯

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

atomate2 is a library of computational materials science workflows

1D density functional theory code in Python

matplotlib: plotting with Python

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

A Python module for controlling interactive programs in a pseudo-terminal

Wolfram Language kernel for Jupyter notebooks

Geometry optimization code that includes the TRIC coordinate system

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

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters