MatClaw

General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.

Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)

Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)

Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)

Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)

Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,

High-Throughput Computational Workflows (8 sub-skills: batch-calculations, batch-screening, convergence-automation, materials-filtering, matpes-dual-static, phase-stability, property-prediction, screening-workflow)

Materials computation environment reference and skill index. READ THIS FIRST when performing any materials science calculation — contains the master index of all 221 skills across 44 groups.

Mechanical Properties (5 sub-skills: angular-mechanics, elastic-constants, energy-strain-method, equation-of-state, stress-strain-method)

Phase Transitions (6 sub-skills: amorphous-structure, melting-point-coexistence, metadynamics, mpmorph-melting, order-parameter, phase-diagram)

Thermal Properties (13 sub-skills: anharmonicity, bond-distribution, free-energy-calculation, gruneisen-qha, md-trajectory-tools, molecular-dynamics, msd-diffusion, phonon, phonon-from-outcar, quasi-harmonic-debye, rdf-analysis, thermal-conductivity, vacf-vdos)

2D Materials Toolkit (4 sub-skills: band-edges, layer-manipulation, stacking-energy, vacuum-resize)

Advanced Electronic Structure Methods (5 sub-skills: gw-approximation, hubbard-u, spin-orbit-coupling, topological-invariants, van-der-waals)

Advanced Band Structure Methods (3 sub-skills: 3d-band-structure, band-unfolding, hybrid-dft-bands)

Battery Electrode Analysis (2 sub-skills: intercalation-voltage, ion-diffusion)

Biomolecular MD (1 sub-skills: openmm-simulation)

Bonding Analysis (10 sub-skills: bader2pqr, bader-charge, charge-density, charge-density-difference, charge-format-conversion, elf-analysis, lobster-cohp, orbital-projection, planar-charge, stm-simula

Catalyst Screening (3 sub-skills: d-band-center, overpotential, scaling-relations)

Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface)

DFT Corrections (3 sub-skills: hubbard-u, spin-orbit-coupling, vdw-correction)

Electron-Phonon Properties (4 sub-skills: deformation-potential, electronic-transport, elph-coupling, superconductivity)

Fermi Surface Calculations (3 sub-skills: 2d-fermi-surface, 3d-fermi-surface, projected-fermi-surface)

Ferroelectric Properties (5 sub-skills: born-effective-charge, dielectric-tensor, ferroelectric-switching, piezoelectric, polarization)

Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure)

K-Path Utilities (5 sub-skills: 1d-kpath, 2d-kpath, bulk-kpath, cp2k-kpath, phonopy-kpath)

Magnetic Properties (3 sub-skills: magnetic-anisotropy, magnetic-ordering, spin-polarized)

Materials Databases Toolkit (2 sub-skills: 2d-semiconductors, materials-project)

Machine Learning Interatomic Potentials (MLIPs) (4 sub-skills: mace-advanced, mlip-validation, torchsim-batch, universal-mlip)

Molecular Quantum Chemistry (1 sub-skills: gaussian-qchem-workflow)

Monte Carlo Simulations (5 sub-skills: adsorption-isotherm, gas-adsorption, gas-separation, gcmc-simulation, pore-analysis)

Optical Properties Calculations (6 sub-skills: absorption-spectrum, dielectric-function, joint-dos, optical-conductivity, slme, transition-dipole)

Phase Diagram Skills (2 sub-skills: convex-hull, pourbaix-diagram)

Piezoelectric Properties (1 sub-skills: piezoelectric-tensor)

Potential Analysis (3 sub-skills: macroscopic-average, planar-average, work-function)

Semiconductor Kit (4 sub-skills: angular-effective-mass, band-gap, effective-mass, fermi-velocity)

Spectroscopy Simulation (2 sub-skills: raman-ir, xas-xanes)

Spin Texture (2 sub-skills: 2d-spin-texture, 3d-spin-texture)

Advanced Structure Models (8 sub-skills: alloy-builder, defect-builder, heterostructure, moire-superlattice, nanowire-nanotube, quantum-dot, supercell-builder, surface-builder)

Surface Energy Calculations (2 sub-skills: surface-energy-calc, wulff-construction)

Thermal Conductivity (1 sub-skills: lattice-thermal-conductivity)