adsorbate-and-intermediate-generation
CommunityGenerate adsorbates and intermediates
Authorq734738781
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Turn SMILES-level adsorbate requests into stable 3D molecule files for adsorption workflows, enabling seamless slab-placement preparation.
Core Features & Use Cases
- Canonicalizes species name and SMILES to remove ambiguity.
- Generates deterministic 3D conformers in requested formats (poscar, xyz, or both).
- Returns relative file paths for downstream adsorption workflows and enables straightforward handoff to placement steps.
Quick Start
Normalize the requested species name and canonical SMILES before generation; generate 3D molecule files in the requested formats and return their relative paths.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: adsorbate-and-intermediate-generation Download link: https://github.com/q734738781/CatMaster/archive/main.zip#adsorbate-and-intermediate-generation Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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