xtal2png

Overview

xtal2png encodes/decodes crystal structures to/from grayscale PNG images. This QR-code-like representation enables direct use of image-based ML models (GANs, VAEs, diffusion models) for crystal structure tasks.

Installation

# Conda (recommended)
conda create -n xtal2png -c conda-forge xtal2png m3gnet
conda activate xtal2png

# PyPI
pip install xtal2png

Quick Start