A Robust Agentic Framework for Expert-Level Automation of Atomistic Simulations

This record contains supporting materials for the manuscript “A Robust Agentic Framework for Expert-Level Automation of Atomistic Simulations.” We introduce Paimon (Platform for Agentic Integration in Materials Optimization and Nanoscale-simulations), an agentic AI framework designed for the end-to-end automation of atomistic simulations for computational workflows whose procedures are already well established. The deposited materials include the codes, scripts, and outputs used for the experiments reported in the accompanying manuscript: https://arxiv.org/abs/2606.09422 The main Paimon codebase is available at: https://github.com/MDIL-SNU/Paimon