pyHRMC: Hybrid Reverse Monte Carlo for Electron Total Scattering

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 Al₂O₃ 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.