ase
claudeAtomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
1 skill
6
claude
cp2k
Generate, validate, and debug CP2K input files for periodic DFT, AIMD, and geometry optimization
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Plugin cp2k 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)
cp2kUse when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF convergence, basis/pseudopotential compatibili
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