[Dataset submission | request] **QM1B** #46
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Name
Gregory Wolfe
Email
[email protected]
Dataset name
QM1B
Authors
Alexander Mathiasen, Hatem Helal, Kerstin Klaser, Paul Balanca, Josef Dean, Carlo Luschi, Dominique Beaini, Andrew Fitzgibbon, Dominic Masters
Publication link
https://doi.org/10.48550/arXiv.2311.01135
Data link
https://github.com/graphcore-research/pyscf-ipu/blob/main/qm1b/README.md
Additional links
No response
Dataset description
QM1B is a low-resolution DFT dataset generated using PySCF IPU. It is composed of one billion training examples containing 9-11 heavy atoms. It was created by taking 1.09M SMILES strings from the GDB-11 database and computing molecular properties (e.g. HOMO-LUMO gap) for a set of up to 1000 conformers per molecule.
File details
Not yet available
Method
No response
Method (other)
DFT
Software
None
Software (other)
No response
Software version(s)
No response
Additional details
No response
Property types
No response
Other/additional property
No response
Property details
No response
Elements
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Number of Configurations
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Naming convention
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Configuration sets
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Configuration labels
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Distribution license
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Permissions
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