index int64 0 2.76M | composition stringlengths 3 42 | charge int64 -10 10 | spin int64 1 11 | data_id stringclasses 8
values | natoms int64 2 350 | energy_total_eV float64 -6,603,070.43 -1,787.07 | energy_linref_eV float64 -115.21 307 |
|---|---|---|---|---|---|---|---|
0 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -171,993.761809 | 29.881267 |
1 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -172,004.455322 | 19.187754 |
2 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -172,001.923225 | 21.719851 |
3 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -171,999.707726 | 23.93535 |
4 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -171,996.962219 | 26.680857 |
5 | B1Br1C39F3H47N5O14P1Sb1 | -1 | 1 | elytes | 112 | -172,003.469145 | 20.173931 |
6 | C26H56N13O6 | 3 | 1 | biomolecules | 101 | -59,508.246817 | 14.405171 |
7 | C26H56N13O6 | 3 | 1 | biomolecules | 101 | -59,511.810212 | 10.841776 |
8 | C26H56N13O6 | 3 | 1 | biomolecules | 101 | -59,510.680688 | 11.9713 |
9 | C26H56N13O6 | 3 | 1 | biomolecules | 101 | -59,507.595399 | 15.056589 |
10 | C26H56N13O6 | 3 | 1 | biomolecules | 101 | -59,508.363218 | 14.28877 |
11 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,843.807854 | 13.424892 |
12 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,846.929368 | 10.303378 |
13 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,849.819857 | 7.412889 |
14 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,848.700884 | 8.531862 |
15 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,837.40427 | 19.828476 |
16 | C26Cl1H49N4O7P1 | 1 | 3 | elytes | 88 | -69,850.465233 | 6.767513 |
17 | Be1C22H26N4O3S1 | 2 | 1 | metal_complexes | 57 | -46,567.747902 | -2.652512 |
18 | C74H115N22O14 | 1 | 1 | biomolecules | 225 | -140,039.138875 | 5.502574 |
19 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,808.198268 | 5.349527 |
20 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,821.773575 | -8.225781 |
21 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,815.01445 | -1.466655 |
22 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,820.835989 | -7.288194 |
23 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,819.786338 | -6.238544 |
24 | C37Cl1F2H69N1O16P1S1 | 0 | 1 | elytes | 128 | -111,821.563588 | -8.015794 |
25 | C15H32N8O5P1 | 1 | 1 | spice | 61 | -47,519.833786 | 0.966591 |
26 | C15H32N8O5P1 | 1 | 1 | spice | 61 | -47,519.060432 | 1.739944 |
27 | C109H159Mg1N18O19 | 1 | 1 | biomolecules | 306 | -186,781.16951 | -14.347422 |
28 | C89H146N30O32 | 0 | 1 | biomolecules | 297 | -204,905.626332 | -25.549978 |
29 | C89H146N30O32 | 0 | 1 | biomolecules | 297 | -204,897.291082 | -17.214728 |
30 | C89H146N30O32 | 0 | 1 | biomolecules | 297 | -204,891.214826 | -11.138472 |
31 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,270.764671 | 0.858854 |
32 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,257.879772 | 13.743753 |
33 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,274.219921 | -2.596396 |
34 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,265.745261 | 5.878264 |
35 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,274.710076 | -3.086551 |
36 | B1C31Cl1H56I2N2O9P2S1 | 0 | 1 | elytes | 105 | -113,273.321932 | -1.698408 |
37 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,029.957518 | -1.162699 |
38 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,027.454152 | 1.340666 |
39 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,031.214275 | -2.419457 |
40 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,031.584472 | -2.789654 |
41 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,031.433524 | -2.638706 |
42 | C20H40O17S1 | 0 | 1 | elytes | 78 | -67,031.72658 | -2.931762 |
43 | C30H61N11O6 | 2 | 1 | biomolecules | 108 | -60,763.051291 | 7.275704 |
44 | C30H61N11O6 | 2 | 1 | biomolecules | 108 | -60,764.56994 | 5.757054 |
45 | C30H61N11O6 | 2 | 1 | biomolecules | 108 | -60,764.338334 | 5.988661 |
46 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,382.097388 | 5.67089 |
47 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,381.191194 | 6.577084 |
48 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,382.792197 | 4.976081 |
49 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,373.601052 | 14.167226 |
50 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,382.551183 | 5.217095 |
51 | C12H23N3O3P1S2 | 1 | 1 | elytes | 44 | -54,378.112771 | 9.655507 |
52 | C45F1H51N9O9S2 | -1 | 1 | biomolecules | 117 | -103,719.119161 | -1.497181 |
53 | C55Cl1F1H78N14O10S1 | 0 | 1 | biomolecules | 160 | -125,712.256475 | -4.515511 |
54 | C55Cl1F1H78N14O10S1 | 0 | 1 | biomolecules | 160 | -125,714.005347 | -6.264382 |
55 | C65H113N12O19 | 1 | 1 | biomolecules | 209 | -126,011.551081 | 1.213667 |
56 | C1H6N1O8P2S4 | -3 | 1 | orbnet_denali | 22 | -80,929.013929 | -3.730994 |
57 | C34F1H42N6O7S2 | -1 | 1 | biomolecules | 92 | -83,601.046466 | -2.733978 |
58 | C42H102Mg1N6O14 | 4 | 1 | elytes | 165 | -88,222.41375 | 20.235996 |
59 | Br1C28Cl12H48N2O8Zr1 | 1 | 1 | elytes | 100 | -270,759.842868 | -10.26549 |
60 | Br1C28Cl12H48N2O8Zr1 | 1 | 1 | elytes | 100 | -270,757.992265 | -8.414886 |
61 | Br1C28Cl12H48N2O8Zr1 | 1 | 1 | elytes | 100 | -270,754.736805 | -5.159426 |
62 | C56Cl1H87N17O19 | -1 | 1 | biomolecules | 180 | -136,246.584141 | -9.177079 |
63 | Br4C17Cl9F9Fe1H26N1O9S3 | -1 | 5 | elytes | 79 | -522,190.274621 | -11.522675 |
64 | Br4C17Cl9F9Fe1H26N1O9S3 | -2 | 6 | elytes | 79 | -522,187.214156 | -8.46221 |
65 | Br4C17Cl9F9Fe1H26N1O9S3 | -1 | 5 | elytes | 79 | -522,188.083002 | -9.331056 |
66 | Br4C17Cl9F9Fe1H26N1O9S3 | -1 | 5 | elytes | 79 | -522,191.324543 | -12.572598 |
67 | C27F4H83In2N13O22P2 | 2 | 1 | elytes | 153 | -133,534.645262 | -2.098076 |
68 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,236.344975 | 4.458284 |
69 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,243.43669 | -2.633431 |
70 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,242.539559 | -1.7363 |
71 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,243.034515 | -2.231256 |
72 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,241.642456 | -0.839196 |
73 | B1C12H24I1N1O3 | -1 | 1 | elytes | 42 | -29,243.714974 | -2.911714 |
74 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.688547 | -3.236082 |
75 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,364.050703 | 23.401762 |
76 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,361.002155 | 26.45031 |
77 | C27H32N6O2S1 | 0 | 1 | spice | 68 | -52,388.795903 | -1.343438 |
78 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.527131 | -3.074666 |
79 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.572612 | -3.120147 |
80 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.602167 | -3.149702 |
81 | C27H32N6O2S1 | 0 | 1 | spice | 68 | -52,388.966721 | -1.514256 |
82 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.879781 | -3.427316 |
83 | C27H32N6O2S1 | 0 | 1 | geom_orca6 | 68 | -52,390.579522 | -3.127056 |
84 | C1H4N1O7P1S1Si1 | -2 | 1 | orbnet_denali | 16 | -44,928.812704 | 2.729968 |
85 | C35Cl1H51N14O8 | 0 | 1 | biomolecules | 109 | -86,885.932736 | -0.459558 |
86 | C35Cl1H51N14O8 | 0 | 1 | biomolecules | 109 | -86,889.020396 | -3.547218 |
87 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,231.522238 | -2.030901 |
88 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,231.702351 | -2.211014 |
89 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,231.230534 | -1.739197 |
90 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,225.628059 | 3.863277 |
91 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,231.818352 | -2.327015 |
92 | C10Cl3H20N1O4P1 | 0 | 2 | elytes | 39 | -67,230.38621 | -0.894873 |
93 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,566.572591 | -0.09468 |
94 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,568.571568 | -2.093657 |
95 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,567.995992 | -1.518081 |
96 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,568.754408 | -2.276497 |
97 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,568.873425 | -2.395514 |
98 | Br1C10F3H14N1O6 | -1 | 1 | elytes | 35 | -102,563.502389 | 2.975522 |
99 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,542.338103 | -1.060302 |
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