Quantum Chemistry - Groups

CheMFi

Multifidelity dataset for quantum chemical properties of diverse molecules

Dataset
JSON

PCQM4M

PCQM4M is a quantum chemistry dataset originally curated under the PubChemQC project.

Dataset
JSON

WS22 Database

A dataset of 120,000 geometries from the WS22 database, sampled to 15,000 geometries for each molecule.

Dataset
JSON

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.

Dataset
JSON

QM7

The Quantum Chemistry dataset contains 7165 molecules. Each molecule is represented by the Coulomb (energy) matrix and its atomization energy.

Dataset
JSON

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...

Dataset
JSON

QM9

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...

Dataset
JSON

7 datasets found

CheMFi

PCQM4M

WS22 Database

CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Mol...

QM7

Convergence to the fixed-node limit in deep variational Monte Carlo

QM9