ml-generative-mattergen

MatterGen Structure Generation Skill

This skill provides tools for generating novel inorganic material structures using MatterGen, a state-of-the-art diffusion-based generative model for crystalline materials.

1. Prerequisites

[!IMPORTANT] ARM/aarch64 Support: MatterGen CAN work on ARM-based systems like NVIDIA DGX Spark. However, PyG dependencies (torch-scatter, torch-cluster) must be compiled from source with CUDA_HOME properly configured. See installation guide below.

• The mattergen-agent conda environment must be installed and configured.
• MatterGen requires Python 3.10 and CUDA 13.0 compatible GPU for efficient generation.
• For ARM/aarch64 systems: See Installing torch-scatter on ARM for detailed installation instructions.

2. Available Models

MatterGen provides several pretrained models:

• mattergen_base: Base unconditional generative model
• mp_20_base: Materials Project base model
• dft_mag_density: Model for magnetic density conditioning
• chemical_system: Model for chemical system conditioning

3. MCP Tool Usage

The MCP tool automatically loads models when needed - no explicit load step required.

Unconditional Generation

Generate novel structures without conditioning:

from mcp_base import mcp_mattergen_generate_structures

result = mcp_mattergen_generate_structures(
    model_name="mattergen_base",
    num_structures=10,
    batch_size=10,
    output_dir="research/my_project/generated"
)

Chemical System Conditioning

Generate structures from a specific chemical system (controls which elements appear):

result = mcp_mattergen_generate_structures(
    chemical_system="Li-Fe-P-O",  # Automatically uses chemical_system model
    guidance_scale=1.0,  # Recommended for chemical system conditioning
    num_structures=20,
    batch_size=10,
    output_dir="research/cathode_materials/generated"
)

[!NOTE] Chemical system conditioning controls which elements appear, but NOT the exact stoichiometry. For example, chemical_system="Li-Zr-Cl" can generate Li3Cl5, LiZrCl4, Li2ZrCl5, etc., but you cannot specify exactly "Li2ZrCl6".