El Agente Potente: High-Throughput Agentic Atomistic Simulations
Foundational machine-learning interatomic potentials (MLIPs) are transforming atomistic simulations by achieving near-ab initio accuracy across large chemical spaces at a fraction of the computational cost. A central challenge in using these tools for high-throughput property calculations is translating high-level scie...
Tsz-Wai Ko, Jia-Ru Bai, Thomas Swanick et al.
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