4 datasets found

Formats: JSON Tags: Quantum Chemistry

Filter Results

  • CheMFi

    Multifidelity dataset for quantum chemical properties of diverse molecules

  • PCQM4M

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

  • QM7

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

  • 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...
You can also access this registry using the API (see API Docs).