# An Agentic Orchestration of Atomistic Simulations

arXiv: https://arxiv.org/abs/2607.22596 · HTML: https://mlsanity.com/paper/2607.22596/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 0 of its 3 references that are in the map.
- First posted on arXiv 12 Jun 2026.

## Built on by (most cited first, 1 of 1)

- [Science Done on a Machine by a Machine: AI Agents in Computational Chemistry](https://mlsanity.com/paper/2608.18508/) (2026)

## Abstract (arXiv)

Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agent-based system embedded within the URSA (Universal Research and Scientific Agent) framework that automates the design, execution, and validation of atomistic simulations, demonstrated using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) tool. Our system autonomously selects interatomic potentials, constructs and runs simulations, and performs iterative error recovery within a closed-loop workflow. We evaluate the scientific reliability of the agent by benchmarking its outputs against LAVA, a high-throughput toolkit for LAMMPS and the Vienna Ab initio Simulation Package (VASP) calculations. Our framework reduces manual intervention and trial-and-error, thereby improving the rigor, reproducibility, and scalability of atomistic modeling.