Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecular dynamics trajectories of 129 isomers of C7H10O2, each containing 5,000 snapshots at a...

Data curated by the QCArchive team, originally sourced from quantum-machine.org. Molecules (not in QM9) generated by G-SchNet, trained on QM9. Geometries are relaxed at the...

Data curated by the QCArchive team, originally sourced from qmml.org and quantum-machine.org. Small organic molecules with up to 7 heavy atoms, sampled from GDB-13 and...

Data curated by the QCArchive team, originally sourced from quantum-machine.org. SN2 reactions of methyl halides with halide anions for the halides F, Cl, Br, and I. Structures...

Data curated by the QCArchive team, originally sourced from https://github.com/isayev/COMP6. Reference calculations are performed at the ωB97x/6-31g* level of theory. All...

Data curated by the QCArchive team, originally sourced from qmml.org and quantum-machine.org. Small organic molecules with up to 7 heavy atoms, sampled from GDB-13 and...

Data curated by the QCArchive team, originally sourced from data.caltech.edu. 1,000 small organic molecules with up to 13 heavy atoms sampled from GDB-13 and thermalized with...

Data curated by the QCArchive team, originally sourced from data.caltech.edu. Small organic molecules with up to 7 heavy atoms corresponding to those in QM7b, thermalized with...