Metadata-Version: 2.1
Name: ffonons
Version: 0.1.0
Summary: A Python package for benchmarking phonon predictions from ML force fields
Author-email: Janosh Riebesell <janosh.riebesell@gmail.com>
Project-URL: Homepage, https://janosh.github.io/ffonons
Project-URL: Repo, https://github.com/janosh/ffonons
Project-URL: Package, https://pypi.org/project/ffonons
Keywords: chemistry,force-fields,interatomic-potentials,machine-learning,materials-science,phonons,physics
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.11
Description-Content-Type: text/markdown
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pandas >=2.0.0
Requires-Dist: plotly
Requires-Dist: pymatgen
Requires-Dist: pymatviz[export-figs]
Requires-Dist: scikit-learn
Requires-Dist: scipy
Requires-Dist: tqdm
Provides-Extra: test
Requires-Dist: pytest ; extra == 'test'
Requires-Dist: pytest-cov ; extra == 'test'

<h1 align="center">
  <slot name="logo">
    <img src="site/static/ffonons.svg" alt="FFonons logo" width="100" /><br />
  </slot>
  FFonons
</h1>

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

See [janosh.github.io/ffonons](https://janosh.github.io/ffonons). Very much work in progress! 🚧

Example: Phonon bands and DOS for [mp-2691](https://legacy.materialsproject.org/materials/mp-2691) comparing [CHGNet v0.3.3](https://github.com/CederGroupHub/chgnet/releases/tag/v0.3.3) and [MACE-MP-0](https://arxiv.org/abs/2401.00096) with PBE reference data from Togo's PhononDB (excluding Born non-analytic corrections):

![
  mp-2691-bs-dos-chgnet-v0.3.3-mace-y7uhwpje-pbe
](https://github.com/materialsproject/pymatgen/assets/30958850/d4a3f264-31cb-4033-8a51-979fd031d08e)
