Density-functional toolkit

Molecular simulation in Julia

Julia Library for Interatomic Potentials

A Julian abstract interface for atomic structures.

Julia Bindings for Atomic Simulation Environment

Julia bindings to the libxc library for exchange-correlation functionals

A Julian abstract interface for atomistic calculators.

Neighbour list for particle simulations based on matscipy

Interface and Julia implementation of exchange-correlation functionals

Geometry optimization for molecular simulation

Convenient building of atomic structures

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

Utilities for implementing AtomsCalculators