Pyscf
github.com/sunqm/pyscfA quantum chemistry package written in Python.
Sourced from
- Awesome Python Chemistry — github.com/sunqm/pyscf
- GitHub — github.com/sunqm/pyscf
Related resources
A module for solving and visualizing the Schrödinger equation.
A collection of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and transport processes.
End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)
Interaction Fingerprints for protein-ligand complexes and more.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.
Parameter/topology editor and molecular simulator with visualization capability.