xtbloom-integrate-ase-dpdata

xtbloom-integrate-ase-dpdata is a skill for Codex from jinzhezenggroup/computational-chemistry-agent-skills. It costs 92 tokens per session (1,408 once invoked), scanned A, original, LGPL-3.0.

A guide for connecting the xTBloom molecular calculator to ASE and dpdata, tools used to prepare and run atom-level simulations.

In plain words
What is it for?
Use it to attach xTBloom to ASE, configure dpdata’s xTBloom driver or batch minimizer, and run molecular calculations.
Why use it?
It helps keep energy, force, charge, labeling, relaxation, optimization, and dynamics workflows connected with the right units and settings.

Skill for Codex

Written for Codex: agents/openai.yaml present.

Good fit Use it to attach xTBloom to ASE, configure dpdata’s xTBloom driver or batch minimizer, and run molecular calculations.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata
Install

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.

Any agent
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill xtbloom-integrate-ase-dpdata
Clone the repo
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Made for: Codex.

Wrote 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.

agentmods badge for xtbloom-integrate-ase-dpdata

README.md
[![agentmods](https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata/github.svg)](https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata)
Your own site
<a href="https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata"><img src="https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata/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.

agentmods 80×15 button for xtbloom-integrate-ase-dpdata

Your own site · 80×15
<a href="https://agentmods.dev/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata"><img src="https://agentmods.dev/badge/skills/jinzhezenggroup/computational-chemistry-agent-skills/xtbloom-integrate-ase-dpdata.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 92 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 1,408 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin unknown No closer match found in the catalogue.
Token cost

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.

ModelPer sessionOnce invoked
Fable 5.1 $0.00092 $0.01408
Opus 5 $0.00046 $0.00704
Sonnet 5 $0.00018 $0.00282
Haiku 4.5 $0.00009 $0.00141

Measured 13d ago against content hash 6d7d76aab84b, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-12, from the pricing page.

Security

Grade A, and why

xtbloom-integrate-ase-dpdata 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 13d 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.

quantum-chemistry/xtbloom-integrate-ase-dpdata/SKILL.md · 97 lines

The source is not reproduced here

Licensed LGPL-3.0

The repository is licensed LGPL-3.0, which this catalogue does not treat as permission to reproduce the file. Read it at the source.

Read it on GitHub

Files

What ships with it

3 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

Changes

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.

  1. 13d ago First seen · 97 lines · 92 tokens per session scan A 6d7d76aab84b

Subscribe to this mod's changes

xtbloom-integrate-ase-dpdata is a skill published in the GitHub repository jinzhezenggroup/computational-chemistry-agent-skills (138 stars, last pushed today), licensed LGPL-3.0. It adds 92 tokens to every session and 1,408 once invoked, about $0.0005 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 2026-08-30.

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