Differentiable, Hardware Accelerated, Molecular Dynamics

Official Matplotlib cheat sheets

⛅ The right way to check the weather

New version of dft-book for Quantum Espresso

Interface to DFT codes

a Toolbox for Research on Interacting Quantum Systems

🇫🇷 Oh my tmux! My self-contained, pretty & versatile tmux configuration made with ❤️

Fewest Switches Surface Hopping (1990)

Atomic interaction potentials based on artificial neural networks

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

Lightweight IPv6 hosts! Access to Google, YouTube, Facebook, Wikipedia via IPv6 and avoid unnecessary block.

i-PI: a universal force engine

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

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