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AI & LLM Engineering · jinzhezenggroup/computational-chemistry-agent-skills
4 skills found.
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Skills
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| # | Skill | Repository | Stars | Used in | Tokens | Auto-check | Licence | Updated |
|---|---|---|---|---|---|---|---|---|
| 1 | 1.Unimol A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in… | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 2 | Write, review, and run high-level xTBloom Python GFN2-xTB inference with Calculator, Structure, and BatchCalculator, including single systems, repeated geometry updates, heterogeneous ragged… | jinzhezenggroup/ | 148 | — | ~1.3k | Automated safety check: Pass | LGPL-3.0 | 2 days ago |
| 3 | Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. | jinzhezenggroup/ | 148 | — | ~3.1k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
| 4 | Train DeePMD-kit models with progressive disclosure. An agent skill from jinzhezenggroup/computational-chemistry-agent-skills. | jinzhezenggroup/ | 148 | — | ~1.5k | Automated safety check: Pass | LGPL-3.0-or-later | 2 days ago |
