3 papers
cond-mat.mtrl-sci2026
Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science
Miroslav Lebeda, Jan Drahokoupil, Petr Veřtát +1
High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based mat…
cond-mat.mtrl-sci2026
Interactive Analysis of Static, Dynamic, and Crystalline SDTrimSP Simulations: Application to Nitrogen Ion Implantation into Vanadium
Miroslav Lebeda, Jan Drahokoupil, Vojtěch Smola +1
SDTrimSP is a widely used Monte Carlo simulation code based on the Binary Collision Approximation (BCA) for modeling ion implantation and ion-solid interaction processes. While an…
cond-mat.mtrl-sci2025
SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
Miroslav Lebeda, Jan Drahokoupil, Petr Vlčák +2
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most…