material_id large_stringlengths 9 44 | node_features listlengths 10 5.56k ⌀ | edge_index listlengths 2 2 ⌀ | edge_attr listlengths 120 66.7k ⌀ | pure_CO2_kH float64 0 0.96 | pure_CO2_widomHOA float64 -65.3 -7.52 | pure_methane_kH float64 0 0 | pure_methane_widomHOA float64 -31.63 -4.37 | pure_uptake_CO2_298.00_15000 float64 0 9.15 | pure_uptake_CO2_298.00_1600000 float64 0.14 31.3 | pure_uptake_methane_298.00_580000 float64 0.05 8.35 | pure_uptake_methane_298.00_6500000 float64 0.38 39.9 | logKH_CO2 float64 -6.86 -0.02 | logKH_CH4 float64 -7.01 -3.09 | CH4DC float64 0.28 239 | CH4HPSTP float64 15.5 360 | CH4LPSTP float64 2.52 225 | CIFpath large_stringlengths 107 142 | lcd float64 3.76 42.8 | pld float64 2.4 26.9 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ABAVIJ_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,1.944187693685534e-38,8.87845522921834e-31,5.487223371130542e-24,4.589607492847411e-18,5.19534(...TRUNCATED) | 0.000851 | -36.210685 | 0.000123 | -28.088059 | 1.456535 | 1.659598 | 1.617679 | 1.645018 | -3.069876 | -3.908354 | 1.163132 | 69.986528 | 68.823397 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABAVI(...TRUNCATED) | 4.45543 | 2.4972 |
ABEFUL_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,1.0131387897068427e-42,1.2956148354138294e-34,2.242698427548293e-27,5.253899456838427e-21,(...TRUNCATED) | 0.000187 | -30.009505 | 0.000094 | -26.541762 | 1.261881 | 1.975084 | 1.804533 | 1.835901 | -3.728093 | -4.02896 | 1.357453 | 79.44696 | 78.089507 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEFU(...TRUNCATED) | 4.93969 | 3.32948 |
ABESUX_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,1.4356821247439551e-39,8.653845412695705e-32,7.059424535742603e-25,7.793672984007782e-19,1(...TRUNCATED) | 0.000004 | -15.605637 | 0.000002 | -12.681041 | 0.059557 | 1.987478 | 0.783741 | 1.916538 | -5.401196 | -5.698584 | 118.291937 | 200.133833 | 81.841896 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABESU(...TRUNCATED) | 5.87931 | 4.42492 |
ABETIN_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[4.484155085839415e-44,7.809973991876998e-36,1.852740513899389e-28,5.948337372019084e-22,2.58454660(...TRUNCATED) | 0.000024 | -15.252551 | 0.00001 | -10.818739 | 0.374226 | 21.311157 | 5.547521 | 17.698172 | -4.611687 | -4.979908 | 202.459007 | 294.894019 | 92.435013 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABETI(...TRUNCATED) | 9.47418 | 7.83744 |
ABEXEM_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,0.0,8.536500049897137e-40,5.435844991726434e-32,4.684578009059311e-25,5.463655641919811e-1(...TRUNCATED) | 0.001387 | -41.843593 | 0.000006 | -16.444655 | 2.787635 | 4.347951 | 1.327258 | 2.501588 | -2.858049 | -5.258425 | 57.689781 | 122.892268 | 65.202487 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEXE(...TRUNCATED) | 4.82084 | 4.14331 |
ABEXEN_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,9.80908925027372e-45,2.063950042487043e-36,5.673974385068836e-29,2.1109766362420473e-22,1.0629(...TRUNCATED) | 0.00016 | -35.419277 | 0.000015 | -15.765926 | 0.88636 | 14.676209 | 4.02829 | 12.778657 | -3.797234 | -4.832966 | 164.633772 | 240.424018 | 75.790247 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEXE(...TRUNCATED) | 18.8079 | 13.7187 |
ABEXIQ_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,0.0,9.731638082852023e-39,4.786060514203468e-31,3.1855280147960083e-24,2.8694419820612312e(...TRUNCATED) | 0.046323 | -54.520832 | 0.000005 | -16.599864 | 3.341853 | 4.408125 | 1.281885 | 2.430542 | -1.334206 | -5.273101 | 57.286748 | 121.218009 | 63.93126 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEXI(...TRUNCATED) | 4.80529 | 4.06893 |
ABEXOW_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,0.0,4.0194590114372546e-38,1.6976604142824116e-30,9.703835581969747e-24,7.506693837420778e(...TRUNCATED) | 0.023955 | -51.830211 | 0.000005 | -16.789039 | 3.172503 | 4.312864 | 1.280453 | 2.380134 | -1.620597 | -5.267497 | 55.605982 | 120.352844 | 64.746862 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEXO(...TRUNCATED) | 4.7727 | 4.04921 |
ABEXUC_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,1.401298464324817e-45,2.9439220266202463e-37,1.0020051520307547e-29,4.6155809802374477e-23(...TRUNCATED) | 0.076264 | -53.42025 | 0.000005 | -17.006214 | 2.904366 | 4.270366 | 1.236178 | 2.350509 | -1.117681 | -5.261868 | 57.456661 | 121.195961 | 63.7393 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEXU(...TRUNCATED) | 4.74458 | 4.0168 |
ABEYAJ_clean | [[0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.(...TRUNCATED) | [[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,4,(...TRUNCATED) | [[0.0,0.0,3.363116314379561e-44,6.010084004225611e-36,1.4678819331124877e-28,4.851929765893415e-22,2(...TRUNCATED) | 0.00307 | -46.709665 | 0.000005 | -17.227064 | 2.842931 | 4.017138 | 1.194374 | 2.228543 | -2.512905 | -5.264241 | 55.004926 | 118.530759 | 63.525833 | "/home/ta45woj/mof-pxrd-sim/CoREMOF 2019-10 1021 acs jced 9b00835-all-mofdb-version-dc8a0295db/ABEYA(...TRUNCATED) | 4.73097 | 3.9715 |
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