README.md

Usage example

Loading

from pymatgen.core import Structure, Lattice
import torch

from crystal_diffusers.pipelines.mattergen import MatterGenPipeline

pipeline = MatterGenPipeline.from_pretrained("xpanceo-team/mattergen-base", use_safetensors=False)

Setting parameters

device = "cuda"

batch_size = 2
random_seed = 42

# deterministic generation
generator = torch.Generator(device=device).manual_seed(random_seed)

Generation

structures = pipeline(
    batch_size=batch_size, 
    device=device, 
    generator=generator
)