Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add SFETNI/Deep-Matter-Chem-Skills --skill dft-surfacesgit clone --depth 1 https://github.com/SFETNI/Deep-Matter-Chem-SkillsWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/sfetni/deep-matter-chem-skills/dft-surfaces)<a href="https://agentmods.dev/skills/sfetni/deep-matter-chem-skills/dft-surfaces"><img src="https://agentmods.dev/badge/skills/sfetni/deep-matter-chem-skills/dft-surfaces/github.svg" alt="Measured on agentmods" height="20"></a>Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.
<a href="https://agentmods.dev/skills/sfetni/deep-matter-chem-skills/dft-surfaces"><img src="https://agentmods.dev/badge/skills/sfetni/deep-matter-chem-skills/dft-surfaces.svg" alt="Reviewed on agentmods" width="80" height="20"></a>What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00004 | $0.15991 |
| Opus 5 | $0.00002 | $0.07995 |
| Sonnet 5 | $0.00001 | $0.03198 |
| Haiku 4.5 | $0.00000 | $0.01599 |
Grade A, and why
dft-surfaces scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 12d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 1,023 lines — stays where its author put it; the contents beside it link to each section on GitHub.
DFT Surface Calculations
Description
This skill covers the construction and DFT calculation of surface slab models: Miller-index surface generation, termination selection, slab and vacuum thickness convergence, dipole corrections, surface energy and adsorption energy calculations, work function extraction, and ab initio surface phase diagrams. It integrates VASP and Quantum ESPRESSO as DFT backends with ASE and pymatgen for structure handling and analysis. Invoke this skill when studying adsorption, surface stability, catalytic reactions, surface reconstruction, work functions, or when generating surface structures for ML interatomic potential training.
Domain Context
A surface is modeled by the slab approximation: a finite-thickness periodic layer of solid separated from its periodic images by a vacuum gap. Both the solid and vacuum are periodic in the plane of the surface (xy), and the slab stack is repeated along the surface normal (z). The key approximation is that the slab is thick enough to recover bulk-like behavior in its interior and that the vacuum is wide enough to suppress interaction between periodic images.
Miller indices and surface orientation: A surface is specified by a Miller index (hkl), which defines the plane perpendicular to the [hkl] direction of the bulk conventional cell. The surface unit cell may be primitive (1×1) or reconstructed (e.g., Si(001) 2×1, Pt(111) √3×√3-R30°). High-index surfaces (stepped, kinked) have lower symmetry but are more reactive.
Surface termination: Many materials have multiple inequivalent terminations at the same (hkl). For example, Al₂O₃(0001) can terminate at Al or O; TiO₂(110) can be stoichiometric or reduced. Termination determines surface energy, adsorption site geometry, and stability under reaction conditions. Each termination must be modeled separately.
Symmetric vs. asymmetric slabs:
- Asymmetric slab: top and bottom surfaces are different (e.g., top = Al-terminated, bottom = O-terminated). Has a net dipole moment in the z direction for polar surfaces. Requires dipole correction. Cannot extract individual surface energies from a single calculation without a reference.
- Symmetric slab: top and bottom surfaces are identical; obtained by inversion symmetry or by cleaving at a mirror plane. No net dipole. Surface energy is unambiguous. Harder to construct for some terminations.
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 12d ago First seen · 1,023 lines · 4 tokens per session scan A 1f16b6867bd9
dft-surfaces is a skill published in the GitHub repository SFETNI/Deep-Matter-Chem-Skills (6 stars, last pushed 1mo ago), licensed MIT. It adds 4 tokens to every session and 15,991 once invoked, about $0.0000 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-31.
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