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torch-pme

Community

Particle-mesh based calculations of long-range interactions in PyTorch

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::torch-pme

Usage Tracking

0.3.2
0.3.1
0.3.0
0.2.0
0.1.0
5 / 8 versions selected
Total downloads: 0

Description

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.

About

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

noarch Version: 0.3.2