Development

Programming, frameworks, implementation, frontend, backend, and app development

skills in category: 65,763
pages available: 2,741

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Showing 11,713–11,736 of 65,763 skills

Structure SubstitutionAUse when the user asks for systematic element substitution, combinatorial materials screening, high-throughput composition search, or multi-site replacement across different element groups.developmentgoapiVotes: 0GitHub stars: 204
Structure SlabAUse when the user asks to generate a surface slab from a bulk crystal, specifying Miller indices, number of layers, vacuum thickness, or supercell size.developmentpythonrustVotes: 0GitHub stars: 204
Structure NanotubeAUse when the user asks to build a nanotube, roll up a 2D sheet into a tube, create a carbon nanotube (CNT), boron nitride nanotube (BNNT), or specify chiral indices (n, m).developmentgobackendVotes: 0GitHub stars: 204
Structure MoireAUse when the user asks to create a moire pattern, twisted bilayer structure, magic angle graphene, or any twisted 2D heterostructure.developmentgotestingVotes: 0GitHub stars: 204
Structure IntercalationAUse when the user asks to intercalate atoms or ions between layers, insert lithium into a cathode, or place species in interlayer gaps of a layered material.developmentgoVotes: 0GitHub stars: 204
Structure HeterostructureAUse when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.developmentgoVotes: 0GitHub stars: 204
Structure DopingAUse when the user asks to dope a material, substitute one element for another, create alloy surfaces, or introduce heteroatoms into a structure.developmentpythongoVotes: 0GitHub stars: 204
Structure DefectAUse when the user asks to create point defects such as vacancies, substitutional defects, or interstitial atoms in a crystal structure.developmentgonodeVotes: 0GitHub stars: 204
Structure AdsorbateAUse when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.developmentpythonrustVotes: 0GitHub stars: 204
QeAGenerate and manage Quantum ESPRESSO (pw.x) DFT calculations. Use when the user requests QE, Quantum ESPRESSO, pw.x, or plane-wave pseudopotential calculations outside VASP.developmentgoshellVotes: 0GitHub stars: 204
PhonopyARun phonon calculations using Phonopy. Computes phonon band structures, density of states, thermal properties, and checks dynamical stability. Works with VASP, QE, ABINIT, and other DFT codes as the force calculator.developmentpythongoVotes: 0GitHub stars: 204
PackmolAGenerate initial configurations for molecular simulations using Packmol. Build liquid boxes, mixtures, solutions, and solvated systems by packing molecules into a defined region.developmentgoshellVotes: 0GitHub stars: 204
Orca Uv VisAGenerate ORCA input files for TD-DFT UV-Vis calculations and parse/plot the resulting absorption spectrum. Use when the user asks about UV-Vis spectra, absorption spectra, TD-DFT calculations, excited state calculations in ORCA, or wants to plot results from an ORCA TD-DFT output file. Also trigger when the user mentions oscillator strengths, electronic transitions, or simulated UV-Vis.developmentpythongoVotes: 0GitHub stars: 204
Orca OptBORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.developmentpythongoVotes: 0GitHub stars: 204
Orca Neb TsBORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.developmentpythongoVotes: 0GitHub stars: 204
Orca IrcBGenerate ORCA input files for IRC (Intrinsic Reaction Coordinate) calculations and post-process the results. Use this skill whenever the user asks about IRC calculations, reaction path following, confirming transition state connectivity, or tracing a minimum energy path from a TS in ORCA. Also trigger when the user mentions IRC endpoints, forward/backward reaction paths, or needs to verify that a TS connects to expected reactants and products.developmentpythongoVotes: 0GitHub stars: 204
Orca FreqBORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.developmentpythongoVotes: 0GitHub stars: 204
OpenbabelAConvert molecular file formats using Open Babel. Handles SMILES, mol2, sdf, pdb, xyz, cif, and 100+ other formats. Also performs 3D coordinate generation and hydrogen addition.developmentpythongoVotes: 0GitHub stars: 204
OerAUse when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.developmentpythongoVotes: 0GitHub stars: 204
NrrAUse when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.developmentgoreactVotes: 0GitHub stars: 204
LammpsARoute LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).developmentgoreactVotes: 0GitHub stars: 204
Lammps DeepmdARun LAMMPS molecular dynamics with DeePMD-kit machine learning potentials. Use when the user wants MD simulations driven by a trained DP model.developmentpythonrustVotes: 0GitHub stars: 204
Knowledge KeeperAAutomatically logs new discoveries to CLAUDE.md files. Triggers when fixing bugs, discovering pitfalls, finding performance issues, or learning new patterns in the codebase.developmentpythonrustVotes: 0GitHub stars: 204
HerAUse when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.developmentpythongoVotes: 0GitHub stars: 204