Datasets Activity Stream About Order by Relevance Name Ascending Name Descending Last Modified Go 4 datasets found Tags: Quantum Chemistry Filter Results 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 QM7 The Quantum Chemistry dataset contains 7165 molecules. Each molecule is represented by the Coulomb (energy) matrix and its atomization energy. 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
