spectroscopy
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.'
Profile →npx skills add majiayu000/claude-skill-registry --skill spectroscopy --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
--- name: spectroscopy description: Spectroscopy Simulation (2 sub-skills: raman-ir, xas-xanes) --- # Spectroscopy Simulation ## Overview 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. ## Sub-skills | Skill | Path | Description | |-------|------|-------------| | [Raman & IR Spectroscopy](raman-ir/SKILL.md) | `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/SKILL.md) | `xas-xanes/` | Simulate X-ray absorption near-edge structure using QE `xspectra.x`. Core-hole pseudopotential approach for K-edge and L-edge spectra. | ## Typical Workflow 1. **Relax structure** with QE `pw.x` or MACE. 2. **IR/Raman**: Compute Gamma-point phonons, extract intensities, plot spectra. 3. **XAS/XANES**: Run core-hole SCF, then `xspectra.x` for absorption cross-section. ## Prerequisites ```bash # QE binaries: pw.x, ph.x, pp.x, dynmat.x, xspectra.x #
- Overview
- Sub-skills
- Typical Workflow
- Prerequisites
QE binaries: pw.x, ph.x, pp.x, dynmat.x, xspectra.x
What does the spectroscopy skill do?
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.'
How do I install it?
Run `npx skills add majiayu000/claude-skill-registry --skill spectroscopy --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From majiayu000/claude-skill-registry, a repository with 534 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.