2026-10-14T11:39:37Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33972382 2026-09-24T02:12:29Z category_26749 category_25258 item_type_3 month_year_09_2026

An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations Yutack Park (18337146) Yeonwoo Chung (25095664) Jinmu You (22461628) Jisu Kim (20874528) Suyeon Ju (9334599) Seungwu Han (9264736) Materials engineering not elsewhere classified Computational chemistry Atomistic simulation Automation Agentic framework Extensibility <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="https://arxiv.org/abs/2606.09422" target="_blank">https://arxiv.org/abs/2606.09422</a></p><p dir="ltr">The main Paimon codebase is available at: <a href="https://github.com/MDIL-SNU/Paimon" target="_blank">https://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> 2026-09-24T02:12:29Z Dataset Dataset 10.6084/m9.figshare.33972382.v1 https://figshare.com/articles/dataset/An_Extensible_Agentic_Framework_for_Expert-Level_Automation_of_Atomistic_Simulations/33972382 CC BY 4.0