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colabfit/xxMD-CASSCF_train
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Updated
Nov 18, 2025
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174k
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33
colabfit/Alexandria_geometry_optimization_paths_PBE_1D
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Updated
Oct 16, 2025
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1.39M
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108
colabfit/COMP6v2-wB97MD3BJ-def2TZVPP
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Updated
Oct 17, 2025
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156k
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32
colabfit/JARVIS-QM9-DGL
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Updated
Oct 16, 2025
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131k
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26
colabfit/JARVIS_Materials_Project_2020
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Updated
Oct 17, 2025
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126k
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94
colabfit/JARVIS_QM9_STD_JCTC
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Updated
Oct 16, 2025
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131k
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31
colabfit/SPICE_2023
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Updated
Oct 17, 2025
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190k
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158
colabfit/UNEP_v1_2023_train
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Updated
Oct 17, 2025
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105k
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29
colabfit/WS22_dmabn
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Updated
Nov 18, 2025
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120k
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45
colabfit/WS22_urea
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Updated
Nov 18, 2025
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120k
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31
colabfit/OMol25_neutral_validation
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Updated
Oct 17, 2025
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27.7k
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113
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colabfit/ANI-1x
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Updated
Nov 18, 2025
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309k
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59
colabfit/QM-22_Ethanol
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Updated
Oct 16, 2025
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11k
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17
colabfit/QM-22_Glycine
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Oct 16, 2025
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70.1k
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30
colabfit/QM-22_Malonaldehyde
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Oct 16, 2025
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11.1k
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26
colabfit/QM-22_Methane
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Oct 16, 2025
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9k
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25
colabfit/QM-22_N-methyl_acetamide
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Updated
Oct 16, 2025
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6.61k
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31
colabfit/QM-22_Tropolone
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Updated
Oct 16, 2025
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6.77k
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25
colabfit/QM-22_n-syn-CH3CHOO
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Updated
Oct 16, 2025
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159k
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31
colabfit/QM-22_n-tetradecane_test
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Updated
Oct 16, 2025
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89.6k
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26
colabfit/QM-22_n-tetradecane_train
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Updated
Oct 16, 2025
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254k
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32
colabfit/QM-22_Acetaldehyde_singlet
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Updated
Oct 16, 2025
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203k
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32
colabfit/QM-22_Acetaldehyde_triplet
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Oct 16, 2025
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51.5k
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23
colabfit/QM-22_H2CO_to_cis_and_trans_HCOH
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Oct 16, 2025
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34.8k
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17
colabfit/QM-22_Hydronium
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Updated
Oct 16, 2025
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32.1k
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43
colabfit/QM-22_OCHCO_cation
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Oct 16, 2025
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7.8k
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33
colabfit/Alex_MP-20_test
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Updated
Oct 16, 2025
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67.5k
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25
colabfit/Alex_MP-20_validation
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Updated
Oct 16, 2025
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135k
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22
colabfit/OMol25_train_4M
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Updated
Oct 17, 2025
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2.66M
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588
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colabfit/OC20_IS2RES_val_ood_cat
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Oct 17, 2025
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4.93M
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176
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