😊 Pink Smile – AI-Generated Molecular Dynamics Simulation

🏆 Second Prize Winner – AI 4 Science Challenge

In this challenge, I used GPT-4 to generate a LAMMPS input script for a molecular dynamics simulation, arranging atoms into a smiling face within a 2D periodic system. The structure featured two circular eyes and a curved mouth, with atomic interactions governed by Lennard-Jones potentials. The system was thermally equilibrated at 300 K and evolved under NVE dynamics for 10,000 steps, revealing how an irregular atomic structure transforms over time. This project demonstrates AI’s ability to automate complex scientific workflows, from translating natural language descriptions into precise equations to generating fully functional molecular dynamics simulations with minimal human intervention. 🚀

More details about the challenge can be found here.

🎥 Simulation Movie

This is a fun experiment in combining AI and computational physics.

🖼 Official Winner Poster