Exposure to high-intensity X-ray irradiation induces numerous defects in the thin films of optical components applied to X-ray free-electron laser (XFEL) facilities. These defects result in structural damage to the material and degradation of macroscopic properties, thereby affecting its service life and significantly compromising the reliability and stability of XFEL facilities.

This paper aims to design and implement an automated irradiation simulation software based on Python called automatic irradiation simulation based on LAMMPS (AISL) to support the simulation research of XFEL radiation damage to materials using molecular dynamics methods.

AISL was designed to facilitate high-throughput automated studies on XFEL radiation damage by exploring the process of radiation-induced defects and promoting the accumulation of data for radiation-resistant materials. This software package established an automated workflow pipeline for simulation tasks, encompassing aspects such as batch submission management, scheduling of simulation tasks, reliable storage of computational data, and post-processing of thermodynamic information. Additionally, the metadata was automatically recorded in a radiation damage simulation database based on MongoDB, so were the workflow information, and calculation result files of the simulation. Finally, the utilization of AISL in simulating radiation damage in metal thin films of XFEL optical components was demonstrated to verify the validation of AISL.

The demonstration results indicate that AISL is an effective, user-friendly software for conducting high-throughput automated irradiation simulation studies. It significantly enhances the efficiency of material irradiation damage simulation calculations using LAMMPS.