A Python package for benchmarking phonon predictions from ML force fields
Project description
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):
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