lab-cosmo/torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
This tool helps computational chemists and physicists efficiently calculate long-range electrostatic or dipolar interactions within molecular or atomic simulations. It takes particle positions, charges, and cell parameters as input, and outputs potential energies and forces. Researchers building machine learning models for materials science or chemistry would find this particularly useful.
Available on PyPI.
Use this if you need to compute long-range forces and energies in simulations or machine learning models involving charged or dipolar particles, and require automatic differentiation for positions, charges, or cell parameters.
Not ideal if your simulations do not involve long-range interactions, or if you primarily work with short-range potentials without the need for Particle Mesh Ewald methods.
Stars
76
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9
Language
Python
License
BSD-3-Clause
Category
Last pushed
Mar 05, 2026
Commits (30d)
0
Dependencies
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