ADiT Structure Generation Skill

Goal

Generate novel crystal structures and molecules using ADiT (All-atom Diffusion Transformers, ICML 2025), a unified latent diffusion framework from Meta FAIR Chemistry that jointly generates both periodic materials and non-periodic molecular systems from a shared latent space.

1. Prerequisites

[!IMPORTANT] GPU Required: ADiT requires a CUDA-compatible GPU. CPU inference is extremely slow.

• The adit-agent conda environment must be installed and configured.
• The AADT repository must be cloned to .agents/tmp/adit/.
• Pre-trained weights are automatically downloaded from HuggingFace on first use.

2. Available Models

ADiT provides a joint pre-trained model trained on: