AI Agent Skills

Find structurally similar chemical compounds using PubChem's 2D fast similarity engine via the PUG-REST API.

Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.

Audit or rewrite AGENTS.md so it holds only lasting principles. Run it only when the user asks for it by name; never invoke it on your own.

Audit and prioritize performance work through bounded-work and forward-progress checks. Use when asked to find performance issues, investigate freezes/500s/OOMs, review…

Hand a spec that is mid-implementation to another machine or another agent.

WizTree + AI 智能磁盘清理 Agent skill

Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.

Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapper.

Dock small-molecule guests into a porous host material using the VOID library (Voronoi Clustering), generating multiple 3D conformers with RDKit and ranking generated co…

Extract explicit safety warnings, GHS classifications, LD50 toxicity profiles, and acute oral toxicity triage from PubChem PUG VIEW.

Verify non-periodic molecular TS connectivity with forward/reverse IRC using endpoint connectivity and RMSD checks.

Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.

Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.

Prepares supercells for porous frameworks based on minimum interplanar distance and relaxes them using standard MLIP relaxation tools.

Vet a perf measurement (limiter, tuning, limits, errors, repeatability, relevance, and whether the work happened) before you report or act on it. Use when you run a benc…

Apply before you trust, report, or act on a number you measured: a speedup, a regression, a throughput, a latency, or an eval result. Find what limits it, and rule out t…