home/categories/health-fitness/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dftbplus-relax-skill-md
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relax
Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.
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jinzhezenggroup
Updated 3/23/2026
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32
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quick start
Installation and usage
Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.
Installation
$ install --globalskills.sh
Usage
Once installed, you can use this skill by running the following command in your terminal:
skills use relax