pyHRMC : Hybrid Reverse Monte Carlo for Electron Total Scattering

ABSTRACT Amorphous materials exhibit certain advantageous properties compared to their crystalline counterparts, yet structural characterization is challenging due to their lack of long‐range order. This issue is further compounded with amorphous nanomaterials, where strong probe‐sample interactions are required. Although electron scattering measurements can address these challenges, extracting detailed structural insights remains difficult. To address this issue, we introduce pyHRMC, a Python package for Hybrid Reverse Monte Carlo (HRMC) analysis of electron total scattering. pyHRMC iteratively refines atomic positions to match experimental electron scattering, generating experimentally‐derived atomistic structures. In contrast to previous HRMC software, which uses x‐ray and neutron scattering, pyHRMC uses total electron scattering to facilitate investigations of amorphous nanomaterials. We demonstrate that pyHRMC outperforms conventional Reverse Monte Carlo when modeling Al 2 O 3 by more closely replicating a target structure from the electron total scattering. The pyHRMC package provides researchers with a powerful tool for gaining structural insights into nanoscale amorphous materials.