readme.md

June 28, 2024 · View on GitHub

FFonons logo
 FFonons

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

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

Example: Phonon bands and DOS for mp-2691 comparing CHGNet v0.3.3 and MACE-MP-0 with PBE reference data from Togo's PhononDB (excluding Born non-analytic corrections):

mp-2691-bs-dos-chgnet-v0.3.3-mace-y7uhwpje-pbe