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AI & LLM Engineering · PyTorch · By jinzhezenggroup

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1

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/computational-chemistry-agent-skills148—~1.3kAutomated safety check: PassLGPL-3.02 days ago
2

Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend.

jinzhezenggroup/computational-chemistry-agent-skills148—~3.1kAutomated safety check: PassLGPL-3.0-or-later2 days ago