torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
Particle-mesh based calculations of long-range interactions in PyTorch
To install this package, run one of the following:
torch-pme enables efficient, auto-differentiable computation of long-range interactions in PyTorch. Auto-differentiation is supported for particle positions, charges, and cell parameters, allowing not only the automatic computation of forces but also enabling general applications in machine learning tasks.
Summary
Particle-mesh based calculations of long-range interactions in PyTorch
Information Last Updated
Oct 8, 2025 at 06:33
License
BSD-3-Clause
Total Downloads
2.6K
Platforms
GitHub Repository
https://github.com/lab-cosmo/torch-pmeDocumentation
https://lab-cosmo.github.io/torch-pme