lab-cosmo/upet
Universal interatomic potentials for advanced materials modeling
This project offers universal interatomic potentials for advanced materials modeling. It takes in atomic structures of materials and molecules and outputs predictions for their energies, forces, density of states, Fermi levels, and bandgaps. This is useful for materials scientists, chemists, and physicists conducting atomistic simulations.
172 stars. Available on PyPI.
Use this if you need to accurately and efficiently simulate the behavior of a wide range of materials and molecules, from organic systems to complex solids.
Not ideal if your primary goal is to perform quantum chemical calculations at a very high level of theory without needing to generalize across a vast elemental space.
Stars
172
Forks
14
Language
Python
License
BSD-3-Clause
Category
Last pushed
Mar 13, 2026
Commits (30d)
0
Dependencies
8
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