Upload CPcap/CPcap_Amide-A/CPcap_Amide-A_metadata.csv with huggingface_hub
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CPcap/CPcap_Amide-A/CPcap_Amide-A_metadata.csv
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| 1 |
+
file_name,energy_kj_per_mol
|
| 2 |
+
Amide-A_b0001_conformers_26_relaxed,-12.150000
|
| 3 |
+
Amide-A_b0004_conformers_51_relaxed,-12.150000
|
| 4 |
+
Amide-A_b0004_conformers_79_relaxed,-12.150000
|
| 5 |
+
Amide-A_b0004_conformers_94_relaxed,-12.150000
|
| 6 |
+
Amide-A_b0004_conformers_24_relaxed,-12.130000
|
| 7 |
+
Amide-A_b0004_conformers_66_relaxed,-12.130000
|
| 8 |
+
Amide-A_b0001_conformers_90_relaxed,-12.120000
|
| 9 |
+
Amide-A_b0002_conformers_67_relaxed,-12.120000
|
| 10 |
+
Amide-A_b0002_conformers_90_relaxed,-12.120000
|
| 11 |
+
Amide-A_b0001_conformers_29_relaxed,-12.110000
|
| 12 |
+
Amide-A_b0001_conformers_94_relaxed,-12.110000
|
| 13 |
+
Amide-A_b0003_conformers_0_relaxed,-12.110000
|
| 14 |
+
Amide-A_b0004_conformers_27_relaxed,-12.110000
|
| 15 |
+
Amide-A_b0004_conformers_44_relaxed,-12.110000
|
| 16 |
+
Amide-A_b0001_conformers_95_relaxed,-12.100000
|
| 17 |
+
Amide-A_b0004_conformers_36_relaxed,-12.100000
|
| 18 |
+
Amide-A_b0001_conformers_9_relaxed,-12.090000
|
| 19 |
+
Amide-A_b0004_conformers_50_relaxed,-12.090000
|
| 20 |
+
Amide-A_b0004_conformers_90_relaxed,-12.080000
|
| 21 |
+
Amide-A_b0002_conformers_68_relaxed,-12.030000
|
| 22 |
+
Amide-A_b0003_conformers_34_relaxed,-12.010000
|
| 23 |
+
Amide-A_b0001_conformers_13_relaxed,-11.920000
|
| 24 |
+
Amide-A_b0001_conformers_21_relaxed,-11.920000
|
| 25 |
+
Amide-A_b0001_conformers_41_relaxed,-11.920000
|
| 26 |
+
Amide-A_b0001_conformers_57_relaxed,-11.920000
|
| 27 |
+
Amide-A_b0002_conformers_40_relaxed,-11.920000
|
| 28 |
+
Amide-A_b0002_conformers_55_relaxed,-11.920000
|
| 29 |
+
Amide-A_b0003_conformers_20_relaxed,-11.920000
|
| 30 |
+
Amide-A_b0003_conformers_21_relaxed,-11.920000
|
| 31 |
+
Amide-A_b0003_conformers_32_relaxed,-11.920000
|
| 32 |
+
Amide-A_b0003_conformers_33_relaxed,-11.920000
|
| 33 |
+
Amide-A_b0003_conformers_4_relaxed,-11.920000
|
| 34 |
+
Amide-A_b0003_conformers_75_relaxed,-11.920000
|
| 35 |
+
Amide-A_b0004_conformers_58_relaxed,-11.920000
|
| 36 |
+
Amide-A_b0004_conformers_92_relaxed,-11.920000
|
| 37 |
+
Amide-A_b0004_conformers_97_relaxed,-11.920000
|
| 38 |
+
Amide-A_b0004_conformers_99_relaxed,-11.920000
|
| 39 |
+
Amide-A_b0001_conformers_55_relaxed,-11.910000
|
| 40 |
+
Amide-A_b0001_conformers_71_relaxed,-11.910000
|
| 41 |
+
Amide-A_b0001_conformers_73_relaxed,-11.910000
|
| 42 |
+
Amide-A_b0001_conformers_85_relaxed,-11.910000
|
| 43 |
+
Amide-A_b0002_conformers_83_relaxed,-11.910000
|
| 44 |
+
Amide-A_b0002_conformers_96_relaxed,-11.910000
|
| 45 |
+
Amide-A_b0003_conformers_52_relaxed,-11.910000
|
| 46 |
+
Amide-A_b0003_conformers_89_relaxed,-11.910000
|
| 47 |
+
Amide-A_b0004_conformers_87_relaxed,-11.910000
|
| 48 |
+
Amide-A_b0002_conformers_73_relaxed,-11.900000
|
| 49 |
+
Amide-A_b0004_conformers_38_relaxed,-11.900000
|
| 50 |
+
Amide-A_b0001_conformers_16_relaxed,-11.890000
|
| 51 |
+
Amide-A_b0001_conformers_1_relaxed,-11.890000
|
| 52 |
+
Amide-A_b0001_conformers_30_relaxed,-11.890000
|
| 53 |
+
Amide-A_b0001_conformers_31_relaxed,-11.890000
|
| 54 |
+
Amide-A_b0001_conformers_43_relaxed,-11.890000
|
| 55 |
+
Amide-A_b0001_conformers_99_relaxed,-11.890000
|
| 56 |
+
Amide-A_b0002_conformers_11_relaxed,-11.890000
|
| 57 |
+
Amide-A_b0002_conformers_18_relaxed,-11.890000
|
| 58 |
+
Amide-A_b0002_conformers_34_relaxed,-11.890000
|
| 59 |
+
Amide-A_b0002_conformers_3_relaxed,-11.890000
|
| 60 |
+
Amide-A_b0002_conformers_64_relaxed,-11.890000
|
| 61 |
+
Amide-A_b0002_conformers_65_relaxed,-11.890000
|
| 62 |
+
Amide-A_b0002_conformers_91_relaxed,-11.890000
|
| 63 |
+
Amide-A_b0002_conformers_95_relaxed,-11.890000
|
| 64 |
+
Amide-A_b0002_conformers_98_relaxed,-11.890000
|
| 65 |
+
Amide-A_b0003_conformers_22_relaxed,-11.890000
|
| 66 |
+
Amide-A_b0003_conformers_41_relaxed,-11.890000
|
| 67 |
+
Amide-A_b0003_conformers_49_relaxed,-11.890000
|
| 68 |
+
Amide-A_b0003_conformers_58_relaxed,-11.890000
|
| 69 |
+
Amide-A_b0003_conformers_64_relaxed,-11.890000
|
| 70 |
+
Amide-A_b0003_conformers_69_relaxed,-11.890000
|
| 71 |
+
Amide-A_b0004_conformers_20_relaxed,-11.890000
|
| 72 |
+
Amide-A_b0004_conformers_52_relaxed,-11.890000
|
| 73 |
+
Amide-A_b0004_conformers_81_relaxed,-11.890000
|
| 74 |
+
Amide-A_b0002_conformers_47_relaxed,-11.880000
|
| 75 |
+
Amide-A_b0002_conformers_62_relaxed,-11.880000
|
| 76 |
+
Amide-A_b0003_conformers_26_relaxed,-11.880000
|
| 77 |
+
Amide-A_b0003_conformers_27_relaxed,-11.880000
|
| 78 |
+
Amide-A_b0004_conformers_91_relaxed,-11.850000
|
| 79 |
+
Amide-A_b0001_conformers_27_relaxed,-11.830000
|
| 80 |
+
Amide-A_b0003_conformers_84_relaxed,-11.830000
|
| 81 |
+
Amide-A_b0001_conformers_14_relaxed,-11.810000
|
| 82 |
+
Amide-A_b0004_conformers_13_relaxed,-11.810000
|
| 83 |
+
Amide-A_b0001_conformers_47_relaxed,-11.770000
|
| 84 |
+
Amide-A_b0002_conformers_72_relaxed,-11.740000
|
| 85 |
+
Amide-A_b0001_conformers_20_relaxed,-11.720000
|
| 86 |
+
Amide-A_b0003_conformers_29_relaxed,-11.710000
|
| 87 |
+
Amide-A_b0001_conformers_12_relaxed,-11.670000
|
| 88 |
+
Amide-A_b0002_conformers_9_relaxed,-11.670000
|
| 89 |
+
Amide-A_b0004_conformers_60_relaxed,-11.660000
|
| 90 |
+
Amide-A_b0003_conformers_57_relaxed,-11.640000
|
| 91 |
+
Amide-A_b0001_conformers_82_relaxed,-11.590000
|
| 92 |
+
Amide-A_b0001_conformers_92_relaxed,-11.570000
|
| 93 |
+
Amide-A_b0003_conformers_5_relaxed,-11.570000
|
| 94 |
+
Amide-A_b0004_conformers_95_relaxed,-11.550000
|
| 95 |
+
Amide-A_b0002_conformers_63_relaxed,-11.500000
|
| 96 |
+
Amide-A_b0003_conformers_76_relaxed,-11.410000
|
| 97 |
+
Amide-A_b0001_conformers_60_relaxed,-11.380000
|
| 98 |
+
Amide-A_b0001_conformers_54_relaxed,-11.310000
|
| 99 |
+
Amide-A_b0002_conformers_53_relaxed,-11.280000
|
| 100 |
+
Amide-A_b0001_conformers_89_relaxed,-11.160000
|
| 101 |
+
Amide-A_b0004_conformers_83_relaxed,-11.160000
|
| 102 |
+
Amide-A_b0001_conformers_15_relaxed,-11.000000
|
| 103 |
+
Amide-A_b0001_conformers_5_relaxed,-11.000000
|
| 104 |
+
Amide-A_b0001_conformers_68_relaxed,-11.000000
|
| 105 |
+
Amide-A_b0001_conformers_6_relaxed,-11.000000
|
| 106 |
+
Amide-A_b0001_conformers_97_relaxed,-11.000000
|
| 107 |
+
Amide-A_b0002_conformers_29_relaxed,-11.000000
|
| 108 |
+
Amide-A_b0002_conformers_44_relaxed,-11.000000
|
| 109 |
+
Amide-A_b0002_conformers_49_relaxed,-11.000000
|
| 110 |
+
Amide-A_b0002_conformers_52_relaxed,-11.000000
|
| 111 |
+
Amide-A_b0002_conformers_6_relaxed,-11.000000
|
| 112 |
+
Amide-A_b0002_conformers_86_relaxed,-11.000000
|
| 113 |
+
Amide-A_b0003_conformers_55_relaxed,-11.000000
|
| 114 |
+
Amide-A_b0003_conformers_61_relaxed,-11.000000
|
| 115 |
+
Amide-A_b0004_conformers_33_relaxed,-11.000000
|
| 116 |
+
Amide-A_b0004_conformers_42_relaxed,-11.000000
|
| 117 |
+
Amide-A_b0004_conformers_6_relaxed,-11.000000
|
| 118 |
+
Amide-A_b0002_conformers_61_relaxed,-10.970000
|
| 119 |
+
Amide-A_b0004_conformers_4_relaxed,-10.970000
|
| 120 |
+
Amide-A_b0002_conformers_94_relaxed,-10.960000
|
| 121 |
+
Amide-A_b0004_conformers_16_relaxed,-10.890000
|
| 122 |
+
Amide-A_b0001_conformers_93_relaxed,-10.880000
|
| 123 |
+
Amide-A_b0002_conformers_70_relaxed,-10.350000
|
| 124 |
+
Amide-A_b0004_conformers_25_relaxed,-10.270000
|
| 125 |
+
Amide-A_b0002_conformers_24_relaxed,-10.150000
|
| 126 |
+
Amide-A_b0001_conformers_40_relaxed,-9.760000
|
| 127 |
+
Amide-A_b0001_conformers_42_relaxed,-9.760000
|
| 128 |
+
Amide-A_b0001_conformers_44_relaxed,-9.760000
|
| 129 |
+
Amide-A_b0001_conformers_48_relaxed,-9.760000
|
| 130 |
+
Amide-A_b0001_conformers_4_relaxed,-9.760000
|
| 131 |
+
Amide-A_b0001_conformers_63_relaxed,-9.760000
|
| 132 |
+
Amide-A_b0001_conformers_74_relaxed,-9.760000
|
| 133 |
+
Amide-A_b0002_conformers_27_relaxed,-9.760000
|
| 134 |
+
Amide-A_b0002_conformers_28_relaxed,-9.760000
|
| 135 |
+
Amide-A_b0002_conformers_41_relaxed,-9.760000
|
| 136 |
+
Amide-A_b0002_conformers_46_relaxed,-9.760000
|
| 137 |
+
Amide-A_b0002_conformers_48_relaxed,-9.760000
|
| 138 |
+
Amide-A_b0002_conformers_50_relaxed,-9.760000
|
| 139 |
+
Amide-A_b0002_conformers_71_relaxed,-9.760000
|
| 140 |
+
Amide-A_b0002_conformers_75_relaxed,-9.760000
|
| 141 |
+
Amide-A_b0002_conformers_92_relaxed,-9.760000
|
| 142 |
+
Amide-A_b0002_conformers_97_relaxed,-9.760000
|
| 143 |
+
Amide-A_b0002_conformers_99_relaxed,-9.760000
|
| 144 |
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