An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations

<p dir="ltr"><b>This record contains supporting materials for the manuscript “An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations.”</b></p><p dir="ltr">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.</p><p dir="ltr">The deposited materials include the codes, scripts, and outputs used for the experiments reported in the accompanying manuscript: <a href="arxiv.org/abs/2606.09422" target="_blank">arxiv.org/abs/2606.09422</a></p><p dir="ltr">The main Paimon codebase is available at: <a href="github.com/MDIL-SNU/Paimon" target="_blank">github.com/MDIL-SNU/Paimon</a></p><p dir="ltr"><b>Paimon code</b><br><br>`Paimon.zip` contains the main code used throughout the experiments.</p><p><br></p><p dir="ltr"><b>Correspondence to the paper</b><br><br>`lammps.tar.gz`: Section 2.3, LAMMPS agent evaluation<br><br>`li_ion_diffusivity.tar.gz`: Section 2.4, End-to-end evaluation: Li-ion diffusivity in liquid electrolytes<br>DCD trajectory files (`*.dcd`) are excluded, except in `BENCHMARK_DIR/`.

They are available from the authors upon request.<br><br>`extensibility.tar.gz`: Section 2.5, Extensibility<br><br>`user_query_evaluation.tar.gz`: Supplementary Table 14, Evaluation on inappropriate user queries.<br><br></p>