name large_stringlengths 29 47 | data_type large_stringclasses 3
values | net large_stringclasses 456
values | KVRH float64 0.02 96.1 | f-chi-0-all float64 75.1 814 | f-chi-1-all float64 106 1.73k | f-chi-2-all float64 153 5.63k | f-chi-3-all float64 111 7k | f-Z-0-all float64 544 27.8k | f-Z-1-all float64 1.15k 52.4k | f-Z-2-all float64 1.34k 145k | f-Z-3-all float64 1.15k 141k | f-I-0-all float64 9 111 | f-I-1-all float64 16 281 | f-I-2-all float64 18 669 | f-I-3-all float64 14 963 | f-T-0-all float64 36 1.03k | f-T-1-all float64 80 3.41k | f-T-2-all float64 76 5.85k | f-T-3-all float64 48 7.78k | f-S-0-all float64 6.22 63.1 | f-S-1-all float64 12.1 203 | f-S-2-all float64 14.4 411 | f-S-3-all float64 9.94 578 | mc-chi-0-all float64 0.96 3.61 | mc-chi-1-all float64 13.1 49 | mc-chi-2-all float64 8.62 57.5 | mc-chi-3-all float64 17.3 94.8 | mc-Z-0-all float64 9 8.46k | mc-Z-1-all float64 93 6.07k | mc-Z-2-all float64 117 18.7k | mc-Z-3-all float64 237 12k | mc-I-0-all int64 1 1 | mc-I-1-all float64 2.5 10 | mc-I-2-all float64 2 12 | mc-I-3-all float64 3.5 24 | mc-T-0-all float64 6.5 100 | mc-T-1-all float64 13 260 | mc-T-2-all float64 15 384 | mc-T-3-all float64 21 520 | mc-S-0-all float64 1.56 3.1 | mc-S-1-all float64 2.7 12.5 | mc-S-2-all float64 2.28 19 | mc-S-3-all float64 3.84 29.7 | D_mc-chi-0-all int64 0 0 | D_mc-chi-1-all float64 -21.71 -4.38 | D_mc-chi-2-all float64 -13.05 -1.72 | D_mc-chi-3-all float64 -52.6 -3.08 | D_mc-Z-0-all int64 0 0 | D_mc-Z-1-all float64 -19 762 | D_mc-Z-2-all float64 -15 531 | D_mc-Z-3-all float64 -37 1.38k | D_mc-I-0-all int64 0 0 | D_mc-I-1-all int64 0 0 | D_mc-I-2-all int64 0 0 | D_mc-I-3-all int64 0 0 | D_mc-T-0-all int64 0 0 | D_mc-T-1-all float64 1 74 | D_mc-T-2-all float64 -1 63 | D_mc-T-3-all float64 -0.5 148 | D_mc-S-0-all int64 0 0 | D_mc-S-1-all float64 1.88 9.52 | D_mc-S-2-all float64 1.42 8.88 | D_mc-S-3-all float64 2.55 22.6 | f-lig-chi-0 float64 60.3 3.73k | f-lig-chi-1 float64 83.2 8.69k | f-lig-chi-2 float64 118 14.1k | f-lig-chi-3 float64 94.7 18.6k | f-lig-Z-0 float64 328 14.4k | f-lig-Z-1 float64 456 36k | f-lig-Z-2 float64 640 53.5k | f-lig-Z-3 float64 512 62.7k | f-lig-I-0 float64 6 628 | f-lig-I-1 float64 10 1.39k | f-lig-I-2 float64 12 2.3k | f-lig-I-3 float64 8 3.09k | f-lig-T-0 float64 22 3.65k | f-lig-T-1 float64 42 9.42k | f-lig-T-2 float64 28 14.7k | f-lig-T-3 float64 8 18.2k | f-lig-S-0 float64 3.32 262 | f-lig-S-1 float64 5.68 674 | f-lig-S-2 float64 6.63 1.04k | f-lig-S-3 float64 4.26 1.3k | lc-chi-0-all float64 9.24 11.8 | lc-chi-1-all float64 8.77 15.5 | lc-chi-2-all float64 18.1 30.3 | lc-chi-3-all float64 15.2 31.5 | lc-Z-0-all float64 49 64 | lc-Z-1-all float64 48 84 | lc-Z-2-all float64 96.7 145 | lc-Z-3-all float64 56 147 | lc-I-0-all int64 1 1 | lc-I-1-all float64 1 2 | lc-I-2-all float64 2 4 | lc-I-3-all float64 1.67 4.33 | lc-T-0-all float64 1 4 | lc-T-1-all float64 3 12 | lc-T-2-all float64 3.67 20 | lc-T-3-all float64 2 18 | lc-S-0-all float64 0.53 0.56 | lc-S-1-all float64 0.56 1.16 | lc-S-2-all float64 1.08 2.11 | lc-S-3-all float64 0.83 1.92 | lc-alpha-0-all float64 28.1 61.3 | lc-alpha-1-all float64 59.9 167 | lc-alpha-2-all float64 67.3 301 | lc-alpha-3-all float64 56.2 262 | D_lc-chi-0-all int64 0 0 | D_lc-chi-1-all float64 -0 0.98 | D_lc-chi-2-all float64 0.4 2.43 | D_lc-chi-3-all float64 0 3.56 | D_lc-Z-0-all int64 0 0 | D_lc-Z-1-all float64 0 2 | D_lc-Z-2-all float64 1 10.7 | D_lc-Z-3-all float64 0 16.3 | D_lc-I-0-all int64 0 0 | D_lc-I-1-all int64 0 0 | D_lc-I-2-all int64 0 0 | D_lc-I-3-all int64 0 0 | D_lc-T-0-all int64 0 0 | D_lc-T-1-all float64 -2 0 | D_lc-T-2-all float64 -2.67 -0.8 | D_lc-T-3-all float64 -4 0.63 | D_lc-S-0-all int64 0 0 | D_lc-S-1-all float64 -0.04 0 | D_lc-S-2-all float64 -0.05 0.45 | D_lc-S-3-all float64 -0.08 0.73 | D_lc-alpha-0-all int64 0 0 | D_lc-alpha-1-all float64 -7.8 0 | D_lc-alpha-2-all float64 -11.07 -2.05 | D_lc-alpha-3-all float64 -12 0 | func-chi-0-all float64 0 11.8 | func-chi-1-all float64 0 24.2 | func-chi-2-all float64 0 48.5 | func-chi-3-all float64 0 86.6 | func-Z-0-all float64 0 145 | func-Z-1-all float64 0 255 | func-Z-2-all float64 0 342 | func-Z-3-all float64 0 459 | func-I-0-all float64 0 1 | func-I-1-all float64 0 3 | func-I-2-all float64 0 6 | func-I-3-all float64 0 12 | func-T-0-all float64 0 9 | func-T-1-all float64 0 27 | func-T-2-all float64 0 58 | func-T-3-all float64 0 72 | func-S-0-all float64 0 0.83 | func-S-1-all float64 0 2 | func-S-2-all float64 0 3.47 | func-S-3-all float64 0 5.31 | func-alpha-0-all float64 0 327 | func-alpha-1-all float64 0 556 | func-alpha-2-all float64 0 937 | func-alpha-3-all float64 0 1.37k | D_func-chi-0-all int64 0 0 | D_func-chi-1-all float64 -0.54 2.17 | D_func-chi-2-all float64 0 5.15 | D_func-chi-3-all float64 0 9.76 | D_func-Z-0-all int64 0 0 | D_func-Z-1-all float64 0 13.5 | D_func-Z-2-all float64 0 30 | D_func-Z-3-all float64 0 75 | D_func-I-0-all int64 0 0 | D_func-I-1-all int64 0 0 | D_func-I-2-all int64 0 0 | D_func-I-3-all int64 0 0 | D_func-T-0-all int64 0 0 | D_func-T-1-all float64 -3 4 | D_func-T-2-all float64 -4 2.92 | D_func-T-3-all float64 -6 12 | D_func-S-0-all int64 0 0 | D_func-S-1-all float64 -0.08 0.74 | D_func-S-2-all float64 -0.12 0.81 | D_func-S-3-all float64 -0.12 2.82 | D_func-alpha-0-all int64 0 0 | D_func-alpha-1-all float64 -12 20.6 | D_func-alpha-2-all float64 -23.4 32.1 | D_func-alpha-3-all float64 -23.4 84.6 | Di float64 3.15 274 | Df float64 1.87 274 | Dif float64 3.14 274 | VSA float64 0 2.82k | GSA float64 0 8.69k | VPOV float64 0 0.99 | GPOV float64 0 69.4 | POAV_vol_frac float64 0 0.99 | PONAV_vol_frac float64 0 0.33 | GPOAV float64 0 69.4 | GPONAV float64 0 0.25 | POAV float64 0 14.8M | PONAV float64 0 12.3k | 3_cycle_norm float64 0 1 | 4_cycle_norm float64 0 1 | 5_cycle_norm float64 0 1 | 6_cycle_norm float64 0 1 | 7_cycle_norm float64 0 0.83 | 8_cycle_norm float64 0 1 | 9_cycle_norm float64 0 0.67 | 10_cycle_norm float64 0 1 | 11_cycle_norm float64 0 0.33 | 12_cycle_norm float64 0 0.67 | density float64 0.01 2.19 | paper_split large_stringclasses 2
values | crystal_chemfile large_stringlengths 9.22k 2.04M |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MOF_net-sxg_node1-N70_edge1-E15 | 1inor_1edge | sxg | 1.718518 | 196.4432 | 338.574 | 1,071.3128 | 1,006.696 | 9,506 | 15,336 | 13,304 | 13,504 | 22 | 56 | 112 | 128 | 196 | 592 | 668 | 704 | 16.7828 | 50.47 | 75.5996 | 83.0704 | 1.21 | 25.509 | 14.025 | 31.966 | 4,225 | 3,510 | 1,950 | 4,420 | 1 | 7 | 5 | 10 | 49 | 112 | 105 | 182 | 2.8224 | 8.652 | 6.468 | 12.6672 | 0 | -15.49 | -7.25 | -18.06 | 0 | 401 | 295 | 582 | 0 | 0 | 0 | 0 | 0 | 33 | 20 | 44 | 0 | 6.61 | 4.55 | 9.26 | 306.746067 | 652.426 | 1,056.0204 | 1,325.963667 | 1,210.666667 | 2,672 | 3,956 | 4,450.666667 | 48.666667 | 102.666667 | 168 | 215.333333 | 270.666667 | 676 | 984 | 1,172.666667 | 20.102467 | 49.126 | 74.347467 | 90.282333 | 11.142531 | 10.752028 | 19.620337 | 18.410056 | 60.37037 | 58.888889 | 106.814815 | 94.444444 | 1 | 1.259259 | 2 | 2.259259 | 2.037037 | 4.555556 | 5.814815 | 8.333333 | 0.540678 | 0.711822 | 1.10677 | 1.206048 | 41.001111 | 84.205926 | 109.68 | 150.561941 | 0 | 0.543889 | 0.77463 | 1.64 | 0 | 1.222222 | 1.740741 | 4.777778 | 0 | 0 | 0 | 0 | 0 | -1.222222 | -1.740741 | -2.962963 | 0 | -0.024444 | -0.034815 | 0.034074 | 0 | -3.666667 | -5.222222 | -8.683325 | 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 | 27.93668 | 18.90284 | 27.93668 | 1,270.89 | 5,817.01 | 0.8373 | 3.832422 | 0.8373 | 0 | 3.83243 | 0 | 229,580 | 0 | 0.153846 | 0.307692 | 0.384615 | 0.153846 | 0 | 0 | 0 | 0 | 0 | 0 | 0.218478 | train | "# Generated by pormake.\n# Topology sxg, (6)-cn, num edge types: 1\n# Building blocks:\n# Node (...TRUNCATED) |
MOF_net-wls_node1-N86_edge1-E14 | 1inor_1edge | wls | 1.685305 | 106.9464 | 188.272 | 320.327 | 524.688 | 1,292 | 2,694 | 3,902 | 2,856 | 14 | 26 | 42 | 64 | 68 | 174 | 220 | 164 | 9.0841 | 18.5276 | 30.0914 | 36.5288 | 3.5344 | 30.08 | 38.352 | 77.9448 | 729 | 999 | 1,296 | 1,944 | 1 | 5 | 8 | 16 | 25 | 65 | 120 | 160 | 1.5876 | 4.6746 | 7.7616 | 12.348 | 0 | -6.6 | -5.36 | -11.38 | 0 | 98 | 168 | 360 | 0 | 0 | 0 | 0 | 0 | 12 | 16 | 48 | 0 | 2.59 | 3.92 | 10.36 | 203.13816 | 440.5686 | 688.25672 | 793.75836 | 855.6 | 1,920 | 2,722.4 | 2,701.2 | 30.8 | 66 | 102.4 | 123.2 | 168.4 | 416.4 | 590.4 | 611.6 | 13.48372 | 32.6018 | 47.75296 | 51.65056 | 10.2784 | 12.8112 | 26.16608 | 17.0192 | 55 | 69.6 | 106.4 | 69.2 | 1 | 1.6 | 3.2 | 2.2 | 2.8 | 8.4 | 11.2 | 7.6 | 0.55066 | 0.91784 | 1.458 | 1.01818 | 44.092 | 124.3 | 164.015137 | 124.766091 | 0 | 0.944 | 1.756 | 1.678 | 0 | 2 | 8.8 | 7 | 0 | 0 | 0 | 0 | 0 | -2 | -0.8 | -1.4 | 0 | -0.04 | 0.424 | 0.26 | 0 | -7.08 | -2.048532 | -4.825688 | 9.76 | 15.9664 | 31.793227 | 34.70832 | 52 | 86.6 | 141.866667 | 150.1 | 1 | 2.033333 | 4.066667 | 4.4 | 4.566667 | 13.7 | 21.233333 | 20.4 | 0.55658 | 1.17117 | 2.023 | 2.13934 | 49.426 | 165.281333 | 265.525701 | 264.941978 | 0 | 1.076333 | 2.222 | 2.253 | 0 | 2.233333 | 9 | 10.1 | 0 | 0 | 0 | 0 | 0 | -1.533333 | -0.366667 | -0.3 | 0 | -0.044667 | 0.336667 | 0.431333 | 0 | -8.35 | -7.57068 | -5.365673 | 28.75477 | 24.35864 | 28.52212 | 1,381.73 | 6,077.68 | 0.836 | 3.677231 | 0.836 | 0 | 3.67722 | 0 | 163,683 | 0 | 0 | 0.4 | 0 | 0.6 | 0 | 0 | 0 | 0 | 0 | 0 | 0.227345 | train | "# Generated by pormake.\n# Topology wls, (5)-cn, num edge types: 1\n# Building blocks:\n# Node (...TRUNCATED) |
MOF_net-gar_node1-N29_node2-N33_edge1-E13 | 2inor_1edge | gar | 1.254832 | 153.0696 | 282.13392 | 849.96128 | 657.5136 | 5,431.8 | 10,185.6 | 8,787.2 | 6,681.6 | 16.6 | 41.6 | 83.2 | 80 | 145.6 | 428.8 | 478.4 | 396.8 | 11.90384 | 35.53552 | 53.3936 | 49.41664 | 2.180743 | 36.895543 | 16.524 | 27.708 | 3,297 | 3,288 | 1,584 | 2,952 | 1 | 7.428571 | 4.571429 | 7.428571 | 55.428571 | 118.857143 | 101.142857 | 145.142857 | 2.476971 | 8.498057 | 5.5704 | 9.1128 | 0 | -14.142857 | -5.177143 | -11.068571 | 0 | 361.714286 | 236.571429 | 394.857143 | 0 | 0 | 0 | 0 | 0 | 39.428571 | 20 | 33.714286 | 0 | 6.142857 | 3.714286 | 6.405714 | 254.922733 | 536.231 | 850.2104 | 1,078.515333 | 1,061.333333 | 2,296 | 3,360 | 3,613.333333 | 39.333333 | 83.333333 | 132 | 174.666667 | 215.333333 | 542 | 788 | 889.333333 | 17.000733 | 40.9486 | 61.349733 | 72.347067 | 11.478193 | 9.7903 | 20.098893 | 17.9894 | 62.133333 | 53.6 | 109.333333 | 95.2 | 1 | 1.133333 | 2 | 2.133333 | 1.533333 | 3.8 | 4.933333 | 7.2 | 0.5369 | 0.6391 | 1.101053 | 1.166293 | 34.73 | 72.395333 | 99.14 | 135.610712 | 0 | 0.712 | 0.830667 | 1.708 | 0 | 1.6 | 1.866667 | 4.4 | 0 | 0 | 0 | 0 | 0 | -1.6 | -1.866667 | -3.466667 | 0 | -0.032 | -0.037333 | -0.021333 | 0 | -4.8 | -5.6 | -10.294281 | 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 | 29.47534 | 22.69671 | 29.47534 | 1,052.85 | 6,385.49 | 0.8819 | 5.348674 | 0.8819 | 0 | 5.34867 | 0 | 358,994 | 0 | 0 | 0.47619 | 0 | 0 | 0 | 0.52381 | 0 | 0 | 0 | 0 | 0.164882 | train | "# Generated by pormake.\n# Topology gar, (4,6)-cn, num edge types: 1\n# Building blocks:\n# Nod(...TRUNCATED) |
MOF_net-zzz_node1-N16_node2-orgN14_edge1-E8 | 1inor_1org_1edge | zzz | 7.20695 | 196.577 | 356.9056 | 1,323.4894 | 1,070.51 | 8,018 | 15,928 | 20,890 | 16,232 | 22 | 60 | 136 | 140 | 236 | 792 | 1,058 | 968 | 17.3332 | 57.2572 | 94.8674 | 96.8132 | 1.2769 | 30.0919 | 15.6844 | 39.6065 | 3,481 | 3,658 | 5,251 | 4,838 | 1 | 8 | 6 | 12 | 64 | 160 | 184 | 256 | 3.0976 | 10.3488 | 9.8736 | 15.9104 | 0 | -17.59 | -7.1 | -21.49 | 0 | 410 | 265 | 626 | 0 | 0 | 0 | 0 | 0 | 44 | 25 | 64 | 0 | 8.2 | 4.95 | 12.08 | 727.7941 | 1,615.119 | 2,597.7456 | 3,432.763 | 2,911 | 6,780 | 10,056 | 11,344 | 118 | 256 | 414 | 566 | 670 | 1,716 | 2,574 | 3,046 | 49.9942 | 124.9248 | 191.755 | 235.2902 | 11.072014 | 10.954071 | 19.5198 | 18.498429 | 60 | 60 | 106.285714 | 94.285714 | 1 | 1.285714 | 2 | 2.285714 | 2.142857 | 4.714286 | 6 | 8.571429 | 0.541471 | 0.7271 | 1.107971 | 1.2144 | 42.318571 | 86.687143 | 111.894286 | 153.702955 | 0 | 0.508571 | 0.762857 | 1.625714 | 0 | 1.142857 | 1.714286 | 4.857143 | 0 | 0 | 0 | 0 | 0 | -1.142857 | -1.714286 | -2.857143 | 0 | -0.022857 | -0.034286 | 0.045714 | 0 | -3.428571 | -5.142857 | -8.344889 | 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 | 26.1805 | 23.76925 | 26.1805 | 1,412.6 | 6,565.44 | 0.8552 | 3.974772 | 0.8552 | 0 | 3.97477 | 0 | 58,557.8 | 0 | 0 | 0.1875 | 0 | 0.75 | 0 | 0 | 0 | 0.0625 | 0 | 0 | 0.215157 | train | "# Generated by pormake.\n# Topology zzz, (3,6)-cn, num edge types: 1\n# Building blocks:\n# Nod(...TRUNCATED) |
MOF_net-wmi_node1-N14_edge1-E1 | 1inor_1edge | wmi | 1.678513 | 196.4432 | 353.71 | 1,321.8256 | 1,068.14 | 9,506 | 17,416 | 23,098 | 17,336 | 22 | 60 | 136 | 140 | 236 | 792 | 1,058 | 968 | 16.7828 | 55.3756 | 93.085 | 95.3988 | 1.21 | 29.293 | 15.235 | 38.555 | 4,225 | 4,030 | 6,175 | 5,330 | 1 | 8 | 6 | 12 | 64 | 160 | 184 | 256 | 2.8224 | 9.8784 | 9.2904 | 15.1872 | 0 | -17.83 | -7.25 | -21.85 | 0 | 458 | 295 | 698 | 0 | 0 | 0 | 0 | 0 | 44 | 25 | 64 | 0 | 7.56 | 4.55 | 11.12 | 391.131067 | 853.366 | 1,363.1004 | 1,772.133667 | 1,574.666667 | 3,584 | 5,264 | 5,906.666667 | 62.666667 | 134.666667 | 216 | 291.333333 | 350.666667 | 892 | 1,320 | 1,544.666667 | 26.579067 | 65.6348 | 99.654667 | 120.654733 | 11.122787 | 10.8086 | 19.592187 | 18.4348 | 60.266667 | 59.2 | 106.666667 | 94.4 | 1 | 1.266667 | 2 | 2.266667 | 2.066667 | 4.6 | 5.866667 | 8.4 | 0.5409 | 0.7161 | 1.107107 | 1.208387 | 41.37 | 84.900667 | 110.3 | 151.441425 | 0 | 0.534 | 0.771333 | 1.636 | 0 | 1.2 | 1.733333 | 4.8 | 0 | 0 | 0 | 0 | 0 | -1.2 | -1.733333 | -2.933333 | 0 | -0.024 | -0.034667 | 0.037333 | 0 | -3.6 | -5.2 | -8.588563 | 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 | 33.18193 | 15.65988 | 32.37068 | 1,391.43 | 5,380.33 | 0.7845 | 3.033467 | 0.7845 | 0 | 3.03347 | 0 | 170,057 | 0 | 0.166667 | 0.5 | 0.25 | 0.083333 | 0 | 0 | 0 | 0 | 0 | 0 | 0.258615 | train | "# Generated by pormake.\n# Topology wmi, (6)-cn, num edge types: 1\n# Building blocks:\n# Node (...TRUNCATED) |
MOF_net-iac_node1-N78_node2-N19_edge1-E14 | 2inor_1edge | iac | 1.086487 | 143.8644 | 265.2928 | 541.00812 | 593.3312 | 2,578.8 | 5,120 | 6,460.8 | 6,937.6 | 16.2 | 37.6 | 58.8 | 75.2 | 99.6 | 257.6 | 372.8 | 408 | 12.01986 | 29.51536 | 42.729 | 50.90144 | 2.5625 | 22.374333 | 16.869792 | 39.419792 | 762.5 | 886.666667 | 1,031.666667 | 1,568.333333 | 1 | 4.083333 | 4.416667 | 8.166667 | 17.583333 | 38.5 | 64.75 | 86.916667 | 1.8241 | 4.041158 | 5.193892 | 8.285217 | 0 | -7.5425 | -3.575 | -11.7475 | 0 | 78.166667 | 80 | 163.833333 | 0 | 0 | 0 | 0 | 0 | 8.75 | 5 | 15 | 0 | 2.555 | 2.185 | 4.96 | 172.8876 | 342.567 | 531.5564 | 620.5462 | 792 | 1,584 | 2,300 | 2,386 | 24 | 50 | 76 | 92 | 126 | 306 | 420 | 434 | 11.1928 | 25.5794 | 36.9676 | 40.8668 | 11.8336 | 8.772 | 20.6056 | 17.544 | 64 | 48 | 112 | 96 | 1 | 1 | 2 | 2 | 1 | 3 | 4 | 6 | 0.5329 | 0.5621 | 1.095 | 1.1242 | 28.09 | 59.89 | 87.98 | 119.78 | 0 | 0.89 | 0.89 | 1.78 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -4 | 0 | -0.04 | -0.04 | -0.08 | 0 | -6 | -6 | -12 | 9.4576 | 14.943 | 29.1658 | 37.382133 | 50.25 | 81 | 131.25 | 174.833333 | 1 | 1.916667 | 3.833333 | 4.75 | 3.75 | 11.25 | 18.666667 | 22.5 | 0.560033 | 1.105592 | 1.93375 | 2.451808 | 52.5375 | 158.294167 | 267.859896 | 320.706563 | 0 | 0.9725 | 2.191667 | 2.265833 | 0 | 2 | 8.416667 | 8.583333 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -2.166667 | 0 | -0.04 | 0.29 | 0.286667 | 0 | -7.65 | -8.573184 | -9.073184 | 18.52439 | 14.44752 | 17.82077 | 1,572.53 | 5,143.16 | 0.802 | 2.623049 | 0.802 | 0 | 2.62305 | 0 | 126,428 | 0 | 0 | 0.444444 | 0 | 0.555556 | 0 | 0 | 0 | 0 | 0 | 0 | 0.305751 | train | "# Generated by pormake.\n# Topology iac, (4,6)-cn, num edge types: 1\n# Building blocks:\n# Nod(...TRUNCATED) |
MOF_net-ptr_node1-N29_node2-orgN10_edge1-E13 | 1inor_1org_1edge | ptr | 0.389827 | 123.8472 | 238.3232 | 698.9936 | 421.056 | 3,057 | 7,040 | 5,936 | 2,304 | 13 | 32 | 64 | 48 | 112 | 320 | 352 | 192 | 8.6512 | 25.5792 | 38.5896 | 26.9808 | 3.1684 | 48.9856 | 18.156 | 18.156 | 2,401 | 3,136 | 1,176 | 1,176 | 1 | 8 | 4 | 4 | 64 | 128 | 96 | 96 | 2.0164 | 8.2928 | 4.3736 | 4.3736 | 0 | -13.28 | -3.08 | -3.08 | 0 | 328 | 172 | 172 | 0 | 0 | 0 | 0 | 0 | 48 | 20 | 20 | 0 | 5.52 | 2.6 | 2.6 | 944.4313 | 2,095.182 | 3,387.0658 | 4,490.514 | 3,772 | 8,784 | 13,066 | 14,784 | 153 | 332 | 540 | 740 | 872 | 2,236 | 3,364 | 4,004 | 64.6977 | 161.854 | 249.2892 | 307.4564 | 11.8336 | 8.772 | 20.6056 | 17.544 | 64 | 48 | 112 | 96 | 1 | 1 | 2 | 2 | 1 | 3 | 4 | 6 | 0.5329 | 0.5621 | 1.095 | 1.1242 | 28.09 | 59.89 | 87.98 | 119.78 | 0 | 0.89 | 0.89 | 1.78 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -4 | 0 | -0.04 | -0.04 | -0.08 | 0 | -6 | -6 | -12 | 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 | 54.0783 | 50.22421 | 53.8533 | 541.203 | 7,735.97 | 0.944 | 13.49356 | 0.944 | 0 | 13.4936 | 0 | 551,835 | 0 | 0 | 0.5 | 0 | 0 | 0 | 0.333333 | 0 | 0 | 0 | 0.166667 | 0.069959 | train | "# Generated by pormake.\n# Topology ptr, (4,4)-cn, num edge types: 1\n# Building blocks:\n# Nod(...TRUNCATED) |
MOF_net-ato_node1-N73_edge1-E13 | 1inor_1edge | ato | 0.518851 | 126.391 | 233.3696 | 383.0548 | 327.2128 | 5,264 | 6,912 | 5,248 | 4,608 | 14 | 32 | 40 | 40 | 80 | 192 | 208 | 192 | 11.0156 | 26.28 | 28.5964 | 26.6304 | 2.8561 | 23.2544 | 12.9285 | 24.5557 | 2,304 | 1,536 | 864 | 1,632 | 1 | 4 | 3 | 5 | 16 | 32 | 36 | 52 | 2.1904 | 4.3216 | 3.4188 | 5.5796 | 0 | -7 | -2.58 | -6.08 | 0 | 160 | 126 | 206 | 0 | 0 | 0 | 0 | 0 | 8 | 3 | 7 | 0 | 3 | 2.13 | 3.63 | 235.4644 | 490.926 | 776.9404 | 979.497 | 988 | 2,112 | 3,088 | 3,300 | 36 | 76 | 120 | 158 | 196 | 492 | 712 | 798 | 15.6324 | 37.422 | 55.8776 | 65.5374 | 11.8336 | 8.772 | 20.6056 | 17.544 | 64 | 48 | 112 | 96 | 1 | 1 | 2 | 2 | 1 | 3 | 4 | 6 | 0.5329 | 0.5621 | 1.095 | 1.1242 | 28.09 | 59.89 | 87.98 | 119.78 | 0 | 0.89 | 0.89 | 1.78 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -4 | 0 | -0.04 | -0.04 | -0.08 | 0 | -6 | -6 | -12 | 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 | 55.46107 | 53.65885 | 55.46107 | 610.666 | 6,384.33 | 0.9433 | 9.861935 | 0.9433 | 0 | 9.86193 | 0 | 505,499 | 0 | 0 | 0.166667 | 0 | 0.833333 | 0 | 0 | 0 | 0 | 0 | 0 | 0.095651 | train | "# Generated by pormake.\n# Topology ato, (4)-cn, num edge types: 1\n# Building blocks:\n# Node (...TRUNCATED) |
MOF_net-cml_node1-N61_node2-orgN26_edge1-E3 | 1inor_1org_1edge | cml | 3.597609 | 198.4006 | 350.88 | 946.3488 | 961.4112 | 2,371 | 6,192 | 10,278 | 12,096 | 22 | 54 | 102 | 132 | 156 | 426 | 726 | 840 | 19.1551 | 50.7204 | 87.1248 | 106.7844 | 1.8496 | 23.392 | 17.5712 | 51.2992 | 441 | 840 | 1,386 | 1,848 | 1 | 5 | 6 | 12 | 25 | 55 | 110 | 140 | 2.89 | 6.205 | 11.016 | 15.164 | 0 | -10.4 | -4.76 | -21.4 | 0 | 65 | 60 | 164 | 0 | 0 | 0 | 0 | 0 | 14 | 8 | 32 | 0 | 4.85 | 3.72 | 11.48 | 610.8966 | 1,362.159 | 2,350.2156 | 3,165.633 | 2,367 | 5,580 | 9,060 | 11,034 | 99 | 216 | 378 | 516 | 594 | 1,560 | 2,496 | 3,192 | 40.5531 | 103.6728 | 170.0106 | 223.0692 | 11.8336 | 8.772 | 20.6056 | 17.544 | 64 | 48 | 112 | 96 | 1 | 1 | 2 | 2 | 1 | 3 | 4 | 6 | 0.5329 | 0.5621 | 1.095 | 1.1242 | 28.09 | 59.89 | 87.98 | 119.78 | 0 | 0.89 | 0.89 | 1.78 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -4 | 0 | -0.04 | -0.04 | -0.08 | 0 | -6 | -6 | -12 | 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 | 21.22361 | 16.70274 | 20.67764 | 1,429.78 | 6,136.48 | 0.8369 | 3.591892 | 0.8369 | 0 | 3.59189 | 0 | 41,003.8 | 0 | 0 | 0.166667 | 0 | 0.666667 | 0 | 0.166667 | 0 | 0 | 0 | 0 | 0.232997 | train | "# Generated by pormake.\n# Topology cml, (3,6)-cn, num edge types: 1\n# Building blocks:\n# Nod(...TRUNCATED) |
MOF_net-llk_node1-N27_node2-orgN26_edge1-E8 | 1inor_1org_1edge | llk | 2.69397 | 465.3452 | 817.344 | 4,157.5296 | 3,517.056 | 26,294 | 50,688 | 134,904 | 134,784 | 50 | 144 | 408 | 528 | 600 | 2,112 | 4,272 | 5,664 | 41.102 | 144.7152 | 308.8848 | 456.2208 | 1.44 | 33.024 | 18 | 94.8 | 3,969 | 4,032 | 17,388 | 11,592 | 1 | 8 | 8 | 24 | 64 | 160 | 352 | 448 | 2.8224 | 9.8112 | 16.464 | 29.7024 | 0 | -17.92 | -5.4 | -50.2 | 0 | 440 | 228 | 1,328 | 0 | 0 | 0 | 0 | 0 | 44 | 20 | 136 | 0 | 7.6 | 3.64 | 22.64 | 786.0216 | 1,769.904 | 3,009.6456 | 4,056.798 | 3,027 | 7,236 | 11,508 | 13,854 | 129 | 282 | 486 | 666 | 768 | 2,010 | 3,180 | 4,014 | 52.8681 | 135.4122 | 219.2598 | 284.3562 | 11.8336 | 8.772 | 20.6056 | 17.544 | 64 | 48 | 112 | 96 | 1 | 1 | 2 | 2 | 1 | 3 | 4 | 6 | 0.5329 | 0.5621 | 1.095 | 1.1242 | 28.09 | 59.89 | 87.98 | 119.78 | 0 | 0.89 | 0.89 | 1.78 | 0 | 2 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | -2 | -2 | -4 | 0 | -0.04 | -0.04 | -0.08 | 0 | -6 | -6 | -12 | 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 | 31.32935 | 15.80243 | 31.2913 | 1,457.98 | 5,048.25 | 0.7844 | 2.715982 | 0.7844 | 0 | 2.71598 | 0 | 137,696 | 0 | 0 | 0.376812 | 0 | 0.507246 | 0 | 0.115942 | 0 | 0 | 0 | 0 | 0.288809 | train | "# Generated by pormake.\n# Topology llk, (3,12)-cn, num edge types: 1\n# Building blocks:\n# No(...TRUNCATED) |
End of preview. Expand in Data Studio
tilingtopoml-ssl-mofs
USMOF mechanical-stability dataset for the tilingtopoml ecosystem.
Splits: a single train split (6386 rows) combining the original
train+test splits from Ball et al. 2026 (4937 + 1449). The paper_split
column ("train" / "test") preserves the original split membership.
Columns (206 total): every column from
net_short_symb_combined_data_frame_all.csv (200+ chemical / geometric /
topological features + the KVRH bulk-modulus label + a name
identifier and data_type SBU-subset tag), plus:
paper_split: "train" / "test" split provenance from Ball et al. 2026.crystal_chemfile: raw CIF text for each MOF, regenerated locally via PORMAKE from the building blocks supplied in the Ball 2026 deposit.
Sources:
- Labels: Ball et al. 2026, Journal of Materials Chemistry A, DOI 10.1039/D5TA08080K. Zenodo: 10.5281/zenodo.17850321.
- Structures: regenerated by running PORMAKE on the building-block xyz
files from Ball 2026's
USMOF_construction/archive (no CIFs are deposited there; the alias system in the deposit'sinorganic_node.csv/organic_node.csv/organic_edge.csvmaps each MOF'snameto its constituent building blocks).
Built and pushed by
tilingtopoml-data/src/tilingtopoml_data/push_mofs.py.
- Downloads last month
- 91