Paper on DIMOS (PyTorch molecular dynamics framework) accepted in J. Chem. Phys.

Our paper on DIMOS (Differentiable Molecular Simulator)—a PyTorch-based framework for machine learning–enhanced molecular dynamics and Monte Carlo simulations—has been accepted for publication in the Journal of Chemical Physics (J. Chem. Phys. 163, 182501 (2025)). DIMOS integrates classical force fields, ML interatomic potentials, and hybrid ML/MM approaches. Co-authors: Henrik Christiansen, Takashi Maruyama, Federico Errica, Viktor Zaverkin, Makoto Takamoto. Documentation: dimos.henrik-christiansen.net.