Home▸Computer Science▸AI Interatomic Potentials vs DFT: Crystal Relaxation Lab

⚛️ AI Interatomic Potentials vs DFT: Crystal Relaxation Lab

Watch a machine-learned interatomic potential (M3GNet/CHGNet-style) relax a perturbed crystal lattice toward its DFT ground-state structure — tune training steps to shrink the force error and see the systematic bias shrink in real time.

Computer Science3DModerate60 FPS

⚙ Under the hood

Watch a machine-learned interatomic potential (M3GNet/CGCNN/CHGNet-style graph neural network) relax a perturbed crystal lattice toward its DFT ground-state structure — tune training steps to shrink the systematic force-prediction error and see the atoms converge onto the true equilibrium geometry.

Three.jsMachine LearningDFTInteratomic PotentialsMaterials ScienceAI

3D · Three.js / WebGL renderer · 60 FPS target · runs fully client-side, no install