Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
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arXiv
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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
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| _version_ | 1866917504501153792 |
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| author | Ding, Mingwei Huang, Chen Hu, Yibo Li, Yifan Lu, Zitian Yu, Xingtai Zhang, Duo Zhai, Wenxi Zhu, Tong Gu, Qiangqiang Zeng, Jinzhe |
| author_facet | Ding, Mingwei Huang, Chen Hu, Yibo Li, Yifan Lu, Zitian Yu, Xingtai Zhang, Duo Zhai, Wenxi Zhu, Tong Gu, Qiangqiang Zeng, Jinzhe |
| contents | This work presents a decoupled framework for multi-step computational chemistry automation built on OpenClaw. OpenClaw serves as the general-purpose agent for task coordination and supervision. Planning skills externalize task descriptions into executable task specifications, domain skills provide computational chemistry procedures, and the DPDispatcher skill grounds computation in heterogeneous HPC environments. In a methane-oxidation reactive MD case study, the framework coordinated cross-tool execution, supported bounded recovery from runtime failures, and extracted reaction networks. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_25522 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills Ding, Mingwei Huang, Chen Hu, Yibo Li, Yifan Lu, Zitian Yu, Xingtai Zhang, Duo Zhai, Wenxi Zhu, Tong Gu, Qiangqiang Zeng, Jinzhe Chemical Physics This work presents a decoupled framework for multi-step computational chemistry automation built on OpenClaw. OpenClaw serves as the general-purpose agent for task coordination and supervision. Planning skills externalize task descriptions into executable task specifications, domain skills provide computational chemistry procedures, and the DPDispatcher skill grounds computation in heterogeneous HPC environments. In a methane-oxidation reactive MD case study, the framework coordinated cross-tool execution, supported bounded recovery from runtime failures, and extracted reaction networks. |
| title | Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2603.25522 |