Publication date: Jun 10, 2020
Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described in the linked publication.
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File name | Size | Description |
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qm7b_shuffle2_dipoles.xyz
MD5md5:72eadf04671e44bf7d19158d35c6007d
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8.6 MiB | QM7b dataset with dipoles (in Debye) from B3LYP and CCSD, XYZ format, order randomized as in paper |
qm9_traintest_dipoles.xyz
MD5md5:a57af57ba5d0f0640631b5aa953737fd
|
22.3 MiB | QM9 sample with dipoles from B3LYP, XYZ format, ordered as described in README |
muml_showcase_dipoles.xyz
MD5md5:2456fe3eed8fb4545e8360172ed65555
|
71.0 KiB | MuML showcase with dipoles from B3LYP, CCSD, and SCAN0, in XYZ format |
challenge_ahelix_geoms.xyz
MD5md5:573be81ed7e8d8a159523e702449bf6f
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22.4 KiB | Alpha-helix challenge series with dipoles from B3LYP, in XYZ format |
challenge_bstrand_geoms.xyz
MD5md5:b3fe155c22bec4dcf1789079a55ecbc5
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12.4 KiB | Beta-strand challenge series with dipoles from B3LYP, in XYZ format |
challenge_glycine_geoms.xyz
MD5md5:295db7885ccca4a55c6d02142a037657
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8.7 KiB | Polyenoic amino acid challenge series with dipoles from B3LYP, in XYZ format |
challenge_saturated_glycine_geoms.xyz
MD5md5:b54c0a81064e00c0b4c46fa4de86134f
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10.9 KiB | n-amino carboxylic acid (saturated stretched glycine) challenge series with dipoles from B3LYP, in XYZ format |
README.md
MD5md5:b73916a1ca71da13a2589a047880b914
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2.2 KiB | More detailed technical description of the data |
2020.56 (version v1) [This version] | Jun 10, 2020 | DOI10.24435/materialscloud:2k-3h |