computational-chemistry

deepmd-kit

+9

A deep learning package for many-body potential energy representation and molecular dynamics

mdanalysis

+5

MDAnalysis is a Python library to analyze molecular dynamics simulations.

3dmol/3Dmol.js

+4

WebGL accelerated JavaScript molecular graphics library

psi4/psi4

+2

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python