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: