structure-generation

name	structure-generation
description	Concept skill for crystal structure generation and atomic structure manipulation. Covers generative models for inverse design as well as manual structure building. Use this to understand the structure generation landscape before selecting a specific tool.
metadata	{"dependent_skills":["mattergen","atomic-structure"],"tags":["structure-generation","inverse-design","crystal","mattergen","ASE"]}

Structure Generation

Structure generation refers to creating atomic structures — either from scratch (generative models) or by building/modifying them manually. It is the entry point for materials design workflows, providing candidate structures for subsequent relaxation, property prediction, and DFT validation.

Approaches

Approach	Description	When to Use
Generative model (MatterGen)	Diffusion-based model that generates novel crystal structures conditioned on desired properties	Inverse design, discovery of new phases
Manual construction (ASE)	Build structures from scratch, cut surfaces, create supercells, add defects	Specific geometries, controlled modifications
Database retrieval	Pull known structures from Materials Project or AFLOW	Starting point, reference structures

MatterGen Workflow

1. Generate — sample candidate structures from the model checkpoint.
2. Evaluate — assess structural validity (S.U.N. criteria: Stable, Unique, Novel).
3. Fine-tune — adapt the model to bias generation toward target properties (optional).

When to Use

• Materials design: generate a batch of candidates for downstream screening.
• PFD / active learning: build initial structures and supercells as starting configurations.
• Defect or surface studies: manually construct specific geometries with ASE.

Available Tool Skills

Skill	Purpose
mattergen-generation	Generate crystal structures with the MatterGen diffusion model
mattergen-finetune	Fine-tune MatterGen on property-conditioned data
mattergen-evaluation	Evaluate generated structures for S.U.N. criteria
atomic-structure	Build, inspect, and modify atomic structures using ASE

Load the appropriate tool skill for detailed instructions (e.g., load_skill("mattergen-generation")).