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combinatorial-substitution

Generate material structure libraries via Cartesian-product substitutions across specified sites.

181|20|Updated Apr 29, 2026

Search Tags:#workflow-engine #materials-design #combinatorial-substitution #high-entropy-alloys #perovskite #catalyst-design #structure-substitution

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill combinatorial-substitution

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: combinatorial-substitution
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/structure/substitution
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill combinatorial-substitution

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Combinatorial Substitution addresses the need to efficiently generate a library of material structures by systematically replacing elements at specified sites across multiple groups, enabling broad exploration of composition space without manual trial-and-error.

Core Features & Use Cases

Generates Cartesian-product substitutions across independent groups of sites.
Supports common materials discovery scenarios like high-entropy alloys, perovskite ABO3 screening, catalyst optimization, and battery-material design.
Integrates with downstream workflows for relaxation and screening, enabling rapid proto-typing of new compositions.

Quick Start

Provide a current structure and define groups with target_indices and replacement_elements to generate all substitutions up to max_structures cap.

Frequently Asked Questions about combinatorial-substitution

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

What is combinatorial substitution in materials design?▼

Combinatorial substitution is a technique for building a library of material candidates by systematically replacing elements at specified sites across multiple independent groups, enabling broad exploration of composition space without manual trial-and-error.

How do I generate perovskite ABO3 composition candidates using structure substitution?▼

To generate perovskite ABO3 composition candidates, provide your current structure and define groups with target_indices and replacement_elements, which produces all Cartesian-product substitutions across the specified A and B sites.

Can I automate high-entropy alloy screening across multiple independent sites?▼

Yes, you can automate high-entropy alloy screening by defining independent groups of sites with target_indices and replacement_elements, generating all possible multi-site substitutions in a single workflow.

Does this combinatorial substitution approach support downstream relaxation and screening workflows?▼

Yes, combinatorial substitution integrates directly with downstream workflows for structural relaxation and screening, enabling rapid prototyping and evaluation of newly generated material compositions.

What is the maximum number of structures I can generate for catalyst optimization?▼

The maximum number of generated structures is capped by the max_structures parameter, which enforces a hard limit on the total library size during Cartesian-product generation for catalyst optimization.

Why does my Cartesian-product substitution across multiple groups generate too many structures?▼

Cartesian-product substitution across multiple independent groups scales multiplicatively, so you must enforce a max_structures cap to prevent generating an unmanageable number of material candidates during composition search.