Author

James N. Fry

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Preprint Oct 2026

Equivariant generative diffusion learns and generalizes the structural ensemble of amorphous oxides

Amorphous materials are statistical ensembles rather than definitive structures, and conventional density-functional (DFT) and machine-learned-potential simulations sample only a small part of that ensemble. We present an $SE(3)$-equivariant denoising-diffusion model that learns the configurational distribution of amor...

Jun Jiang, Ian Berry, James N. Fry et al. · 0 citations

Preprint Sep 2026

qdmag: A Python package for simulating nonequilibrium magnetization of molecules using quantum master equations

We present qdmag, a computational utility for calculating the magnetization of magnetic molecules in a time-varying external magnetic field by solving a generalized Lindblad quantum master equation with spin-phonon coupling treated as a dissipation term. The package relies on the spin Hamiltonian formalism, which inclu...

Shuang-Long Liu, Xiao Chen, Andrew Cupo et al. · 0 citations