TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch
Interpreting electron paramagnetic resonance (EPR) spectra commonly requires repeated forward simulation and optimization of spin Hamiltonian parameters. Established software provides mature simulation and fitting methods, but these calculations are not generally available as differentiable components within machine-learning workflows. We present TorchSpin, an open-source PyTorch framework that ports the organization and numerical conventions of EasySpin into a tensor-based computational environment. Representative calculations spanning continuous-wave EPR, ENDOR, pulse EPR, spin dynamics, trajectory simulation, and magnetometry closely reproduced corresponding EasySpin results. In matche...
| Authors | Alec H. Follmer |
|---|---|
| Primary category | physics.chem-ph |
| Published | 12 October 2026 |
| Last updated at source | 12 October 2026 |
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