Master-AI-Lab/AtomWorldBench

AtomWorldBench AtomWorldBench is a benchmark and dataset for evaluating the ability of Large Language Models (LLMs) and agents to perform 3D crystal structure manipulation from natural language instructions. Given an input crystal structure in CIF format and a textual instruction, the model must generate the resulting crystal structure after applying the requested modification. The dataset is released alongside the AtomWorld benchmark framework and is intended for: Benchmarking… See the full description on the dataset page: https://huggingface.co/datasets/Master-AI-Lab/AtomWorldBench.