xtb SKILL.md skillA
xtb from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtb@v1.0Pins v1.0 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
quantum-chemistry/xtb/SKILL.md- Versions recorded
- 1
- Latest version
- v1.0, committed Apr 29, 2026
- Size
- 4,798 bytes
- Repository stars
- 156
- License
- LGPL-3.0
Prepare and explain xTB semiempirical quantum-chemistry workflows for single-point energy, forces, charges, dipole, geometry optimization, and molecular dynamics. Use when the user asks for xTB calculations directly, or wants to use xTB through Python/ASE/dpdata bridges while keeping xTB as the primary method rather than as an ASE-only backend.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# xTB Use this skill as the **top-level xTB orchestration layer**. ## Scope This skill should: - identify whether the user wants direct xTB usage or a Python bridge workflow - classify the task as static, optimization, or MD-style usage - keep xTB as the primary method in the user-facing framing - provide runnable examples for direct Python/ASE integration when appropriate - document how to connect xTB to dpdata driver/minimizer flows This skill should **not**: - force the user into ASE if they asked for xTB itself - hide xTB-specific scientific choices behind generic backend wording - submit jobs directly; use `dpdisp-submit` if execution/submission is requested ## Supported usage patterns ### 1. Direct xTB-oriented tasks Use this skill when the user asks for: - xTB single-point energy - xTB forces / charges / dipole - xTB geometry optimization - xTB molecular dynamics - xTB method choice such as `GFN0-xTB`, `GFN1-xTB`, or `GFN2-xTB` - xTB solvent settings ### 2. xTB through the ASE bridge If the user wants Python scripting, ASE integration, or ASE workflows, use: ```python from xtb.ase.calculator import XTB ``` …
Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/xtb@sha256:f81bfc65b6a28a60The line at the top of this page pins the label v1.0, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_pxzh52mrom5b42qq)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 1 version of this file, committed on Apr 29, 2026.
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (4798 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_pxzh52mrom5b42qq GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/xtb GET https://markdownregistry.com/api/v1/blob/f81bfc65b6a28a607311ebae0ad9f118be2f459da0c0aa16cc9743528a010921
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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