Theoretical Chemistry Python Packages

qc-iodata

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

quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

pqanalysis

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

orcacal

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

qc-cugbasis

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

iodata

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

tencirchem

Quantum computational chemistry based on TensorCircuit

tencirchem-ng

Quantum computational chemistry based on TensorCircuit