ase
claudeAtomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
1 skill
Write and debug packmol input files to build initial configurations for MD simulations
Plugin packmol from marketplace multiscale-materials-modelling-marketplace in WuGroup-XJTLU/cc-skills-ZhenghaoWu-Group. Commands read from the repo's manifest — 1 month ago.
packmolUse when writing, reviewing, debugging, or explaining packmol input files and packing strategies for molecular dynamics simulations.
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
This page updates itself from your repo. Add the badge to your README, or get it Featured to pin it above the organic results with a followed link to your site.