Menu
Spectroscopy Simulation (2 sub-skills: raman-ir, xas-xanes)
Instalar com Codex ou Claude Copie este prompt, cole no Codex, Claude ou outro assistente e deixe que ele revise a página da skill e instale para você.
Baseado na classificação ocupacional SOC
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,
Skills for computing spectroscopic observables from first principles: vibrational spectra (IR, Raman) and core-level X-ray absorption spectra (XAS/XANES). These connect atomistic simulations to experimental measurements.
| Skill | Path | Description |
|---|---|---|
| Raman & IR Spectroscopy | raman-ir/ | Compute infrared and Raman spectra from Gamma-point phonons. Uses QE ph.x or MACE + finite differences. Includes Born effective charges, dielectric tensors, and Lorentzian broadening. |
| XAS/XANES Spectroscopy | xas-xanes/ | Simulate X-ray absorption near-edge structure using QE xspectra.x. Core-hole pseudopotential approach for K-edge and L-edge spectra. |
pw.x or MACE.xspectra.x for absorption cross-section.# QE binaries: pw.x, ph.x, pp.x, dynmat.x, xspectra.x
# Python: ase, pymatgen, phonopy (pip install phonopy), numpy, scipy, matplotlib
# MACE: mace-torch (for finite-difference approach)