ase
claudeAtomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE
1 skill
Query the Materials Project database for crystal structures and material properties
Plugin materials-project from marketplace multiscale-materials-modelling-marketplace in WuGroup-XJTLU/cc-skills-ZhenghaoWu-Group. Commands read from the repo's manifest — 1 month ago.
materials-projectUse when querying the Materials Project database for crystal structures, material properties, or generating phase diagrams. Requires the MP_API_KEY environment variable to be set.
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
English natural-science / clinical / physical / formal-science journal routing and per-journal fit skills with official-submission-check discipline.
155 skills
Agent skills for atomistic simulation: materials science, chemistry, drug discovery, and machine-learning interatomic potentials.
133 skills · 10 MCP servers
Physics, astronomy, quantum computing, materials and earth science.
200 skills
Use VASPBERRY for Berry curvature, Chern numbers, supported two-dimensional Z2 invariants and intrinsic charge Hall analysis.
1 skill
Quantum computing, geospatial, materials, astronomy, and digital humanities (18 skills)
18 skills
Traceable materials paper-production workflows: routed research, evidence-grounded writing, figures, data, citations, and reviewer responses.
17 skills · 1 MCP server
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