matsci-ai-skills

Structured brainstorming and ideation facilitation using proven creativity techniques. Use when users want to generate ideas, explore solutions, break through creative blocks, or need facilitated ideation sessions. Triggers include requests like 'help me brainstorm,' 'generate ideas for,' 'creative solutions to,' or 'think of alternatives.'

Use when investigating why something happened and need to distinguish correlation from causation, identify root causes vs symptoms, test competing hypotheses, control for confounding variables, or design experiments to validate causal claims. Invoke when debugging systems, analyzing failures, researching health outcomes, evaluating policy impacts, or when user mentions root cause, causal chain, confounding, spurious correlation, or asks "why did this really happen?"

Use when comparing multiple named alternatives across several criteria, need transparent trade-off analysis, making group decisions requiring alignment, choosing between vendors/tools/strategies, stakeholders need to see decision rationale, balancing competing priorities (cost vs quality vs speed), user mentions "which option should we choose", "compare alternatives", "evaluate vendors", "trade-offs", or when decision needs to be defensible and data-driven.

Use when dealing with complex systems that need simplification, identifying bottlenecks or critical failure points, redesigning architecture or processes for better performance, breaking down problems that feel overwhelming, analyzing dependencies to understand ripple effects, user mentions "this is too complex", "where's the bottleneck", "how do we redesign this", "what are the key components", or when optimization requires understanding how parts interact.

Use when optimizing multi-factor systems with limited experimental budget, screening many variables to find the vital few, discovering interactions between parameters, mapping response surfaces for peak performance, validating robustness to noise factors, or when users mention factorial designs, A/B/n testing, parameter tuning, process optimization, or experimental efficiency.

Use when you have validated symmetry groups and need to design neural network architecture that respects those symmetries. Invoke when user mentions equivariant layers, G-CNN, e3nn, steerable networks, building symmetry into model, or needs architecture recommendations for specific symmetry groups. Provides architecture patterns and implementation guidance.

Use when making quick order-of-magnitude estimates under uncertainty (market sizing, resource planning, feasibility checks), decomposing complex quantities into estimable parts, bounding unknowns with upper/lower limits, sanity-checking strategic assumptions, or when user mentions Fermi estimation, back-of-envelope calculation, order of magnitude, ballpark estimate, triangulation, or needs to assess feasibility before detailed analysis.

Expert guidance for Meta's FAIRChem library - machine learning methods for materials science and quantum chemistry using pretrained UMA models with ASE integration for fast, accurate predictions

Convert files and office documents to Markdown. Supports PDF, DOCX, PPTX, XLSX, images (with OCR), audio (with transcription), HTML, CSV, JSON, XML, ZIP, YouTube URLs, EPubs and more.

Expert assistant for accessing materials databases (AFLOW and Materials Project) - query crystal structures, materials properties, thermodynamic data, and computational results from comprehensive databases

Expert assistant for calculating materials properties from first-principles using ASE - structure relaxation, surface energies, adsorption, reaction barriers, phonons, elastic constants, and thermodynamic modeling with proper scientific methodology

a file-based long-term memory using a single JSONL file, with append-only writes and recent-window search via bash + jq.

Use when prompts produce inconsistent or unreliable outputs, need explicit structure and constraints, require safety guardrails or quality checks, involve multi-step reasoning that needs decomposition, need domain expertise encoding, or when user mentions improving prompts, prompt templates, structured prompts, prompt optimization, reliable AI outputs, or prompt patterns.

Use when you have implemented an equivariant model and need to verify it correctly respects the intended symmetries. Invoke when user mentions testing model equivariance, debugging symmetry bugs, verifying implementation correctness, checking if model is actually equivariant, or diagnosing why equivariant model isn't working. Provides verification tests and debugging guidance.

OpenMX (openmx) workflows with emphasis on OpenMX v3.9: write and validate input .dat files (System.Name, Atoms.SpeciesAndCoordinates, scf.Kgrid, Band.kpath), run SCF/geometry optimization/band/DOS/NEB/ESM/SOC(+U)/unfolding/Wannier90/NEGF examples, and interpret outputs (.out/.scfout/restart). Trigger this skill whenever the user mentions OpenMX/openmx.

Structured planning and project breakdown using proven methodologies for goals, projects, and strategic initiatives. Use when users need to create plans, break down complex projects, set milestones, estimate timelines, identify dependencies, or develop action plans. Triggers include 'help me plan,' 'create a roadmap for,' 'break down this project,' 'what are the steps to,' or 'how should I approach.'

Use for materials analysis tasks in pymatgen.analysis: phase/Pourbaix/chemical-potential diagrams, reactions, structure matching, surfaces/interfaces, local environments, diffraction, elasticity, magnetism, and related analyses.

Use for pymatgen core objects and structure manipulation: Element/Specie/Composition, Lattice/Site/Structure/Molecule, oxidation states, structure edits, transformations, and serialization.

Use for electronic structure analysis with pymatgen.electronic_structure: DOS, band structures, COHP/COOP, and plotting utilities.

Use for external data access via pymatgen.ext: Materials Project (MPRester), OPTIMADE endpoints, and COD lookups.

Use for non-VASP input/output tasks in pymatgen.io: CIF/XYZ/Gaussian/OpenBabel and DFT/MD code IO such as CP2K, Q-Chem, ABINIT, LAMMPS, FEFF, NWChem, Quantum ESPRESSO, Wannier90, phonopy/shengbte, etc.

Use for VASP input generation, POTCAR handling, and parsing VASP outputs (vasprun.xml, OUTCAR, OSZICAR, PROCAR, CHGCAR, LOCPOT, EIGENVAL) via pymatgen.io.vasp and input sets.

Use for phonon band structure/DOS, Gruneisen, and IR spectra analysis with pymatgen.phonon and phonopy-compatible outputs.

Use for symmetry analysis, space group determination, standardization, and k-path generation using pymatgen.symmetry.

Expert assistance with the Atomic Simulation Environment (ASE) Python library for atomistic simulations, including structure building, calculator setup, optimization, dynamics, and analysis

Expert guidance for JAX (Just After eXecution) - high-performance numerical computing with automatic differentiation, JIT compilation, vectorization, and GPU/TPU acceleration; includes transformations (grad, jit, vmap, pmap), sharp bits, gotchas, and differences from NumPy

Expert guidance for multiobjective optimization in Python - Pareto optimality, evolutionary algorithms (NSGA-II, NSGA-III, MOEA/D), scalarization methods, Pareto front analysis, and implementation with pymoo, platypus, and DEAP

Comprehensive plotting and visualization in Python - matplotlib (static publication-quality plots), seaborn (statistical visualization), and plotly (interactive plots); includes plot types, customization, best practices, and library selection guidance

Expert guidance for regression analysis, statistical modeling, and outlier detection in Python using statsmodels, scikit-learn, scipy, and PyOD - includes model diagnostics, assumption checking, robust methods, and comprehensive outlier detection strategies

Use when ML engineers need to identify symmetries in their data but don't know where to start. Invoke when user mentions data symmetry, invariance discovery, what transformations matter, or needs help recognizing patterns their model should respect. Works collaboratively through domain analysis, transformation testing, and physical constraint identification.

Use when you've identified candidate symmetries and need to map them to mathematical groups for architecture design. Invoke when user mentions cyclic groups, dihedral groups, Lie groups, SO(3), SE(3), permutation groups, or needs to formalize symmetries into group theory language. Provides taxonomy and mathematical foundations from Visual Group Theory principles.

Use when you need to empirically test whether hypothesized symmetries actually hold in your data or model. Invoke when user mentions testing invariance, validating equivariance, checking if symmetry assumptions are correct, debugging symmetry-related model failures, or needs data-driven validation before committing to equivariant architecture. Provides test protocols and metrics.

Use when problems involve interconnected components with feedback loops (reinforcing or balancing), delays, or emergent behavior where simple cause-effect thinking fails. Invoke when identifying leverage points for intervention (where to push for maximum effect with minimum effort), understanding why past solutions failed or had unintended consequences, analyzing system archetypes (fixes that fail, shifting the burden, tragedy of the commons, limits to growth, escalation), mapping stocks and flows (accumulations and rates of change), discovering feedback loop dynamics, finding root causes in complex adaptive systems, designing interventions that work with system structure rather than against it, or when user mentions systems thinking, leverage points, feedback loops, unintended consequences, system dynamics, causal loop diagrams, or complex systems. Apply to organizational systems (employee engagement, scaling challenges, productivity decline), product/technical systems (technical debt accumulation, performan

Expert assistant for VASP (Vienna Ab initio Simulation Package) calculations - input file generation, parameter selection, workflow setup, and best practices for accurate DFT calculations