ase
claudeAtomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
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claude
pyscf
Molecular HF, DFT, and MP2 calculations in Python with PySCF
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Plugin pyscf from marketplace multiscale-materials-modelling-marketplace in WuGroup-XJTLU/cc-skills-ZhenghaoWu-Group. Commands read from the repo's manifest — 1 month ago.
What it installs
Skills (1)
pyscfUse when running molecular quantum chemistry calculations in Python. Computes single-point energies, optimized geometries, vibrational frequencies, and population analysis using HF, DFT, or MP2 methods.
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