Harnessing AtomisticSkills for Agentic Atomistic Research 事件

Harnessing AtomisticSkills for Agentic Atomistic Research arXiv:2605.24002v1 Announce Type: cross Abstract: Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose