• License: BSD-3-Clause
• Home: https://lab-cosmo.github.io/torch-pme
• Development: https://github.com/lab-cosmo/torch-pme
• Documentation: https://lab-cosmo.github.io/torch-pme
• 528 total downloads
• Last upload: 18 days and 23 hours ago

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.