Semi-empirical potential fitting in Python
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ForgeFF: semi-empirical potential fitting in Python
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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