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QM9: A Quantum Chemistry Benchmark Dataset
QM9 is a quantum chemistry benchmark dataset containing 134k stable small organic molecules. -
QM7b dataset
A dataset of 6868 molecules from the QM7b dataset that contains only CHNO atoms. -
H2O dataset
The H2O dataset is acquired in indoor settings in which the subjects interact with objects using both of their hands. It includes more than 570K RGB-D frames and 933 trimmed... -
Equivariant representations for molecular Hamiltonians and N-center atomic-sc...
A family of structural descriptors that generalize the very successful atom-centered density correlation features to the N-centers case, and show in particular how this... -
SHARC dataset
The dataset used in the paper for machine learning and excited-state molecular dynamics. -
QMspin dataset
The dataset used in the paper for machine learning and excited-state molecular dynamics. -
Ab-initio quantum chemistry data
The dataset used in this paper is a collection of ab-initio quantum chemistry data, including electronic structure calculations and molecular properties. -
WS22 Database
A dataset of 120,000 geometries from the WS22 database, sampled to 15,000 geometries for each molecule. -
CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Mol...
A diverse collection of multifidelity QC properties for 9 molecules, calculated at 5 different fidelities. -
Convergence to the fixed-node limit in deep variational Monte Carlo
The dataset used in the paper is a set of molecular systems for which the authors investigate the convergence of deep variational Monte Carlo (VMC) approaches to the fixed-node...
