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.
It was dramatically extended after the spacecraft Butch and Suni had used to travel to the International Space Station suffered technical problems.
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