-
Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b... -
Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Sho...
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory... -
Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database
Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b... -
Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML...
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... -
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Here we present 1,000 structures each of a water monomer, water dimer, Zundel cation and bulk water used to train tensorial machine-learning models in Phys. Rev. Lett. 120,...
