Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Quantum computational chemistry based on TensorCircuit

A PyMOL plugin for visualizing vibrations in molecules and solids

calculate chemical bond strength in solids, surfaces and molecules

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

Quantum computational chemistry based on TensorCircuit

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

PQAnalysis is a API/CLI python package for the analysis of MD simulations

Analyze classical electric fields within chemical structures

Digital Approaches for Sustainability: Hands‑On Tutorials

Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories

Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors

Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

GitHub repository for the Matter Modeling Stack Exchange

Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.

Natural transition orbitals for CIS type wave functions.

PES2MP: Get radial coefficients from PES via multipole expansion

GitHub Page