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Built on the MACE framework by Batatia et al. (NeurIPS 2022). Sketch-a-Molecule uses RDKit for 3D coordinate generation and JSME for molecule drawing. 3D visualization powered by 3Dmol.js and WEAS. The ml-peg benchmark structures are sourced from established computational materials science datasets.,更多细节参见雷电模拟器官方版本下载
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