FFonons FFonons

Analysis of foundation model force fields (FF) to predict harmonic phonons.

See janosh.github.io/ffonons. Very much work in progress! 🚧

Model M3GNet-MS CHGNet v0.3.0 MACE-MP
Prec. ↑ 0.59 0.53 0.79
Recall ↑ 0.91 0.99 0.82
F1 ↑ 0.72 0.69 0.81
ROC AUC ↑ 0.64 0.56 0.80
Acc. ↑ 0.70 0.65 0.81
FPR ↓ 0.63 0.87 0.21
FNR ↓ 0.09 0.01 0.18
Binary classification metrics of imaginary phonon mode detection.
Model MACE-MP CHGNet v0.3.0 M3GNet-MS
MAEph DOS (THz) ↓ 3.87 4.83 5.44
R2ph DOS ↑ 0.03 -0.04 -0.02
MAEΩmax (THz) ↓ 1.79 2.31 4.34
R2Ωmax (THz) ↑ 0.99 0.98 0.94
Regression metrics for maximum phonon frequency and DOS

Phonon bands + DOS figures by MP ID

Hint: Some of these are large files and take a while to load.