PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic propertie
We report on the largest dataset of optimized molecular geometries and electronic properties calculated by the PM6 method for 92.9% of the 91.2 million molecules cataloged in PubChem Compounds retrieved on Aug. 29, 2016. In addition to neutral states, we also calculated those for cationic, anionic, and spin flipped electronic states of 56.2%, 49.7%, and 41.3% of the molecules, respectively. Thus, the grand total calculated is 221 million molecules. The dataset is available at https://pubchemqc.riken.jp/pm6_dataset.html under the Creative Commons Attribution 4.0 International license.
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Maho Nakata (add twitter)
Tomomi Shimazaki (add twitter)
Masatomo Hashimoto (add twitter)
Toshiyuki Maeda (add twitter)
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drmaruyama: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
NakataMaho: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
IAmSamFin: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
NakataMaho: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
a_sarig_: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
NakataMaho: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
NakataMaho: RT @NakataMaho: Our new dataset is out : https://t.co/bmtxFXVHuw PubChemQC PM6: A dataset of 221 million molecules with optimized molecular…
rkakamilan: RT @NakataMaho: @haru_negami 符号化では任意の分子の表現はできません。https://t.co/bmtxFXVHuw のp.3interestingly, there is no rigorous definition of a moleculeに理…
haru_negami: RT @NakataMaho: @haru_negami 符号化では任意の分子の表現はできません。https://t.co/bmtxFXVHuw のp.3interestingly, there is no rigorous definition of a moleculeに理…
NakataMaho: @haru_negami 符号化では任意の分子の表現はできません。https://t.co/bmtxFXVHuw のp.3interestingly, there is no rigorous definition of a moleculeに理由を続けて書いてます。分子の符号化はどこかで曖昧さを許容する必要があります。
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hf_and_beyond: "PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic propertie" M. Nakata et al. (arXiv) https://t.co/pV40Cg8zKv
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