Julia Bindings for Atomic Simulation Environment

A Julian abstract interface for atomic structures.

Convenient building of atomic structures

A Julian abstract interface for atomistic calculators.

Utilities for implementing AtomsCalculators

Interface and Julia implementation of exchange-correlation functionals

Density-functional toolkit

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

Geometry optimization for molecular simulation

Julia Library for Interatomic Potentials

Julia bindings to the libxc library for exchange-correlation functionals

Molecular simulation in Julia

Neighbour list for particle simulations based on matscipy