Neural Networks: Zero to Hero

It does what you expect, it spins a fish in your terminal.

Atoms and molecules with quantum Monte Carlo.

NumPy aware dynamic Python compiler using LLVM

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

DScribe is a python package for creating machine learning descriptors for atomistic systems.

CREST - A program for the automated exploration of low-energy molecular chemical space.

Semiempirical Extended Tight-Binding Program Package

The fundamental package for scientific computing with Python.

Python module for quantum chemistry