JuliaMolSim demo for JuliaCon 2024

This repository contains the Julia source code used to generate the aluminium simulation shown in the JuliaCon 2024 keynote Materials Modeling: Bonding across atoms, code, and people (abstract).

Reproducing the aluminium simulation

1. Add the ACEsuit Julia registry and instantiate the environment:

using Pkg
pkg"registry add https://github.com/ACEsuit/ACEregistry"
pkg"instantiate"

2. Execute 1_run_dft.jl. This script runs the DFT calculations and takes a few days. You can skip this if you want to use the precomputed data stored in the repository.

3. Execute 2_fit_potential.jl. This script fits the ACE model from the DFT data.

4. Execute 3_run_md.jl. This script uses the ACE ML model generated in 3. and runs a molecular dynamics simulation on aluminium for 1000 time steps. The resulting video is stored as simulation.mp4.

Note: Due to various random initialisations, the precise potential data and the precise video will look different each time you run steps 3 or 4.

Further reading

• AtomsBase documentation
• DFTK documentation
• ACEpotentials documentation (in particular the part on the AtomsBase interface).
• Molly documentation