App 12 — GNN Message Passing Visualiser
Build a crystal graph · watch messages propagate · compare CGCNN vs ALIGNN representations · predict formation energy
1 · Build Graph
2 · Initialise Features
3 · Message Passing
4 · Angle Update (ALIGNN)
5 · Readout → Predict
Crystal Graph (click to add atom in Custom mode)
Green circles = atoms | Lines = bonds (darker = shorter) | Click atom to inspect
Node Feature Vectors — hi(k)
Select a crystal preset and run message passing to see atom features evolve.
Message Passing Log
Ready. Press ▶ Run Message Passing to begin.
Send (→) = message from neighbour j to i Recv (✓) = aggregated Update (⬆) = new hidden state hi
Bond Angles — ALIGNN Line Graph
Bond angles appear here after graph construction.
ALIGNN only: Each angle θijk becomes an edge in the line graph L(G) and updates the bond features eij before the atom update step.
Readout → Property Prediction (simulated)
Model Confidence
Run message passing first.
Gaussian Basis Function (GBF) Edge Encoding — Hover a Bond to Inspect
20 Gaussian centres between 0–8 Å. Bond distance marked in blue. Each Gaussian bump is one component of the 20-dim edge feature vector fed to the GNN.