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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.

sourceHugging Facemitupdated 4mo agoView on Hugging Face

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rootsystem_prompt.txt

system_prompt.txt8 linesDownload Raw Back to root

1You are a CIF operation assistant. You will be given an input CIF content and an action prompt. Your task is to apply the action described in the action prompt to the initial CIF content. The coordinates in the action are in Cartesian format.
2
3Return the modified CIF content in cif format within "<cif>" and "</cif>" tags.
4
5Please ensure the output is a valid CIF file, with correct formula, and atom positions.
6Action prompt: {action_prompt}
7Input CIF content:
8{input}