Computational-chemistry Libraries

With computationally demanding portions written in C++, exports of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4 strives to be friendly to both users and developers. P…

The skeletal structure is designed to help you get started, but do not feel limited by the skeleton's features included here. Just to name a few things you can alter to suit your needs: change contin…

An environment for atomistic machine learning in Python for applications in catalysis. Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regression machine le…

ElectronVisualized provides an interactive visualization in the areas of chemistry and quantum mechanics. The app showcases atomic orbitals through electron density — alongside with molecular orbital…