molssiai-hub/pubchemqc-b3lyp
Updated • 10k • 4
Edit Datasets filters
Active filters: quantum-chemistry
molssiai-hub/pubchemqc-pm6
Updated • 6.64k • 2
microsoft/msr-acc-tae25
Viewer • Updated • 72.6k • 203 • 10
confsubanon/OMol-Descriptors-4M
Updated • 325
SiriusQuantum/qm7b-quantum-relabeled
Viewer • Updated • 400 • 48
SiriusQuantum/qm9-quantum-relabeled
Viewer • Updated • 400 • 25
anisiraj/comp-chem-quantum-chem
Viewer • Updated • 6.25k • 61
andreasburger/Hessians-LoT
Updated • 55
muhammadhasyim/equiv-dens-qm9
Viewer • Updated • 134k • 136
muhammadhasyim/equiv-dens-paper-molecules
Updated • 13
muhammadhasyim/equiv-dens-basis-assets
Updated • 20
muhammadhasyim/equiv-dens-qm7x
Updated • 20
SiriusQuantum/SQMolecular
Viewer • Updated • 10k • 48 • 1
Neura-parse/quantum-simulation-chemistry-materials
Viewer • Updated • 115k • 141
arifmohamedkhan/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
Updated • 212
mingxue2026/adc2_qm8
Updated • 104
SiriusQuantum/SQMolecular95k
Viewer • Updated • 94.4k • 31
chembricks/WB96MV-ORGANIC
Updated • 16 • 1
Ryukijano/sno14q-gqe-qsci-s4
Viewer • Updated • 109 • 32
sciai-lab/qmugsbin0x
Viewer • Updated • 182k • 64
KronosFE/kronos-2026-2-8-quantum-computing
Updated • 51
ahmed-lab-umich/Organic-OMol1
Viewer • Updated • 24M • 20
primateria/mbgfnet-closed-shell-3d-gw-dataset
Viewer • Updated • 2.1k • 180 • 2
primateria/mbgfnet-open-shell-3d-gw-dataset
Viewer • Updated • 1.24k • 289 • 1
primateria/mbgfnet-closed-shell-4d5d-gw-dataset
Viewer • Updated • 2.21k • 387
PureOne/seoryn-lumen-loom-photonic-nanofabrication
Viewer • Updated • 33 • 97
mhyeok1/ES-GMTKN55
Updated • 236 • 2
materials-toolkits/qm9
Viewer • Updated • 134k • 107
BreyAIrev/Cortex-Scientific-Math-Engine-100k
Viewer • Updated • 100k • 42
quailrobot/diatomic-pes-v1b-sample
Viewer • Updated • 2k • 136