Xtbloom Run Python Inference
jinzhezenggroup/computational-chemistry-agent-skillsWrite, review, and run high-level xTBloom Python GFN2-xTB inference with `Calculator`, `Structure`, and `BatchCalculator`, including single systems, repeated geometry updates, heterogeneous ragged batches, backend selection, units, finite-temperature meaning, and peer-local failure handling. Use for ordinary NumPy-based energy, force, and charge workflows; use a dedicated integration skill instead for Array API/DLPack/PyTorch zero-copy, ASE/dpdata, the native C API, or QM/MM coupling.
At a glance
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/quantum-chemistry/xtbloom-run-python-inference ~/.claude/skills/xtbloom-run-python-inference
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
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