colabfit/xxMD-CASSCF_train
Viewer • Updated • 174k • 14
Edit Datasets filters
Active filters: interatomic potential
colabfit/Alexandria_geometry_optimization_paths_PBE_1D
Viewer • Updated • 1.39M • 15
colabfit/COMP6v2-wB97MD3BJ-def2TZVPP
Viewer • Updated • 156k • 13
colabfit/JARVIS-QM9-DGL
Viewer • Updated • 131k • 38
colabfit/JARVIS_Materials_Project_2020
Viewer • Updated • 126k • 54
colabfit/JARVIS_QM9_STD_JCTC
Viewer • Updated • 131k • 8
colabfit/SPICE_2023
Viewer • Updated • 190k • 18
colabfit/UNEP_v1_2023_train
Viewer • Updated • 1 • 17
colabfit/WS22_dmabn
Viewer • Updated • 120k • 22
colabfit/WS22_urea
Viewer • Updated • 120k • 12
colabfit/OMol25_neutral_validation
Viewer • Updated • 27.7k • 9 • 1
colabfit/ANI-1x
Viewer • Updated • 309k • 97
colabfit/QM-22_Ethanol
Viewer • Updated • 11k • 17
colabfit/QM-22_Glycine
Viewer • Updated • 70.1k • 9
colabfit/QM-22_Malonaldehyde
Viewer • Updated • 11.1k • 8
colabfit/QM-22_Methane
Viewer • Updated • 9k • 47
colabfit/QM-22_N-methyl_acetamide
Viewer • Updated • 6.61k • 4
colabfit/QM-22_Tropolone
Viewer • Updated • 6.77k • 77
colabfit/QM-22_n-syn-CH3CHOO
Viewer • Updated • 159k • 8
colabfit/QM-22_n-tetradecane_test
Viewer • Updated • 89.6k • 7
colabfit/QM-22_n-tetradecane_train
Viewer • Updated • 254k • 8
colabfit/QM-22_Acetaldehyde_singlet
Viewer • Updated • 203k • 57
colabfit/QM-22_Acetaldehyde_triplet
Viewer • Updated • 51.5k • 9
colabfit/QM-22_H2CO_to_cis_and_trans_HCOH
Viewer • Updated • 34.8k • 9
colabfit/QM-22_Hydronium
Viewer • Updated • 32.1k • 8
colabfit/QM-22_OCHCO_cation
Viewer • Updated • 7.8k • 6
colabfit/Alex_MP-20_test
Viewer • Updated • 67.5k • 101
colabfit/Alex_MP-20_validation
Viewer • Updated • 135k • 15
colabfit/OMol25_train_4M
Viewer • Updated • 2.66M • 76 • 4
colabfit/OC20_IS2RES_val_ood_cat
Viewer • Updated • 4.93M • 16