jinzhezenggroup/computational-chemistry-agent-skills/md

Claude Code and agent skill by jinzhezenggroup/computational-chemistry-agent-skills

Trust tier 2
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LLM review pending
Source check pending

Checking that the SKILL.md file is still in the repository.

Prepare DFTB+ molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories using DFTB+.

Install

npx vskill@latest install jinzhezenggroup/computational-chemistry-agent-skills/md

SKILL.md

DFTB+ MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

  • MD-capable dftb_in.hsd
  • thermostat/integrator controls
  • trajectory/output policy

It should not submit or execute jobs.

Must provide

  • structure input
  • SK parameter set choice
  • timestep, number of steps, target ensemble intent
  • temperature/thermostat policy
  • SCC and k-point policies

Usually should be explicit

  • initial velocity policy
  • output stride for energy/trajectory
  • charge/spin policy when relevant

Expected output

  1. MD-task input/script layout
  2. MD control summary and assumptions
  3. unresolved choices for confirmation
  4. handoff note to dpdisp-submit if execution is requested

Security

  • Security scanPassed, 100 of 100Pattern checks on the skill's files.
  • Model reviewNot runA model review is scheduled for the next rescan.

See the full security report

Quality evaluation

  • Task evaluationNot runNo evaluation yet. Run one in Skill Studio.

See evaluation results

Source

Popularity

Repository stars
118
Repository forks
24
7-day trend score
24

Stars and forks are for the whole GitHub repository, not this skill alone. Not refreshed yet.

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