ase
claudeAtomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
1 skill
Read and write LAMMPS data and dump files, with LAMMPS/GSD interconversion
Plugin lammpsio from marketplace multiscale-materials-modelling-marketplace in WuGroup-XJTLU/cc-skills-ZhenghaoWu-Group. Commands read from the repo's manifest — 1 month ago.
lammpsioUse when importing `lammpsio`, reading/writing LAMMPS data/dump files, or converting between LAMMPS and GSD formats.
Atomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
1 skill
Bayesian optimization for expensive material and molecular properties using Ax and BoTorch
1 skill
Generate, validate, and debug CP2K input files for periodic DFT, AIMD, and geometry optimization
1 skill
Analyze MD trajectories: RDF, MSD, order parameters, structure factor, PMFT, Voronoi, and clustering
1 skill
Biomolecular MD setup, execution, and analysis with GROMACS
1 skill
Write, review, and debug LAMMPS input scripts with physics-aware validation
1 skill
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