ANI-1xBB dataset

dataset

posted on 2025-02-26, 17:55 authored by Shuhao ZhangShuhao Zhang

ANI-1xBB dataset: 13144877 molecular geometries generated by the automatic bond breaking workflow. QC properties calculated by B97-3c DFT with electronic temperature at 0K, 1000K, 5000K

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molecular geometric structures quantum chemistry calculation studies Machine learning potentials

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CC BY-NC-ND 4.0

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