ANI-1xBB dataset

Name: ANI-1xBB dataset
Published: 2025-02-26T17:55:32+00:00
License: https://creativecommons.org/licenses/by-nc-nd/4.0/
Keywords: molecular geometric structures, quantum chemistry calculation studies, Machine learning potentials

https://doi.org/10.1184/R1/28405316

dataset

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

<p dir="ltr">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</p>

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molecular geometric structures quantum chemistry calculation studies Machine learning potentials

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CC BY-NC-ND 4.0

ANI-1xBB dataset

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