Dipole moments and molecular energies of QM9, peptides, water and small molecules for MOB-ML

Description

Datasets include the structures, MOB energy features and MOB dipole features for QM9, four series of peptides, water and fourteen small molecules. HF and correlation energies and the corresponding dipole moments computed at MP2/cc-pVTZ theory are also included. Files are under embargo until the associated paper is published

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Related Publication: Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning arXiv 2022-05-31 https://doi.org/10.48550/arXiv.2205.15510 eng

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Files available via S3 at ://renc.osn.xsede.org/ini210004tommorrell/0_D1.20142/

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