Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.
How to install relax?
jinzhezenggroup/computational-chemistry-agent-skills/relax
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill relaxInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/relax"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" that are relevant to the current task. Run `npx skills add "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills"` and select the relevant skills, then follow their instructions.
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