general-molecular-simulations/so3lr
SO3krates and Universal Pairwise Force Field for Molecular Simulation
SO3LR is a pre-trained computational tool designed for simulating molecular behavior. It takes descriptions of molecular structures (like `.xyz` files) and simulates how they will behave, providing predictions for things like forces, energies, and dipole moments. This is useful for computational chemists, materials scientists, and biochemists who need to understand molecular dynamics and optimize structures for various applications.
203 stars.
Use this if you need to perform molecular dynamics simulations or optimize molecular structures with a pre-trained, machine-learned force field that handles both semi-local and long-range interactions.
Not ideal if you require absolute energy values, as the model was not trained on absolute energies and only relative energies are meaningful.
Stars
203
Forks
28
Language
Python
License
MIT
Category
Last pushed
Feb 16, 2026
Commits (30d)
0
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