lab-cosmo

lab-cosmo/torch-pme

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

60 stars 6 forks 60 watchers Python BSD 3-Clause "New" or "Revised" License
electrostatics fast-fourier-transform machine-learning material-science molecular-dynamics particle-mesh-ewald pytorch
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1 Open Issue Need Help Last updated: Sep 1, 2025

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Implement algorithm for special periodic and a periodic systems about 2 months ago
enhancement help wanted
lab-cosmo/torch-pme
60

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

Python
#electrostatics#fast-fourier-transform#machine-learning#material-science#molecular-dynamics#particle-mesh-ewald#pytorch