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Semi-empirical potential fitting in Python

Project description

ForgeFF: semi-empirical potential fitting in Python

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ForgeFF is a Python toolkit for fitting semi-empirical interatomic potentials. It keeps the model equations, parameter order, and fitting workflow explicit so the fundamentals stay easy to inspect and explain.

Install from PyPI with:

pip install ForgeFF

The recommended user-facing format is TOML:

  • custom analytic pair potentials
  • built-in analytical forms such as Morse and double-Morse
  • tabulated EAM and ADP term blocks
  • beginner-friendly examples for training, evaluation, grading, and calculators

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