theoretical-chemistry

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

Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories

Analyze classical electric fields within chemical structures

Digital Approaches for Sustainability: Hands‑On Tutorials

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

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.

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

Natural transition orbitals for CIS type wave functions.

PES2MP: Get radial coefficients from PES via multipole expansion

A streamlined quantum chemistry program for atoms and diatomics.