Atomistic simulations

Atomic Simulation Environment: A Python library for working with atoms

Library for TDDFT numerical simulations on HPC and GPUs

The project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.

A Pythonic approach to cluster expansions

High-order force constants for the masses

Utilities for computational catalysis.