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 |
|---|---|---|---|---|---|---|---|
400 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,251.143382 | -7.35731 |
401 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,251.124982 | -7.338909 |
402 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,247.885967 | -4.099894 |
403 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,249.616394 | -5.830322 |
404 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,012.575953 | -9.321498 |
405 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,012.918702 | -9.664246 |
406 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,012.734611 | -9.480155 |
407 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,013.198076 | -9.943621 |
408 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,010.703782 | -7.449326 |
409 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,013.362857 | -10.108402 |
410 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,011.97038 | -8.715925 |
411 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,012.339305 | -9.08485 |
412 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,013.107103 | -9.852648 |
413 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,011.135476 | -7.881021 |
414 | B1C41F3H54N7O4S1Se2Te2Y1 | -2 | 1 | metal_complexes | 116 | -228,011.750864 | -8.496409 |
415 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,468.663245 | 10.330117 |
416 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,474.313147 | 4.680215 |
417 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,479.598223 | -0.604861 |
418 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,478.986467 | 0.006895 |
419 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,477.47703 | 1.516332 |
420 | C20Cl1H40I1N3O7S2 | 1 | 1 | elytes | 74 | -82,479.395897 | -0.402535 |
421 | C89H127Mg1N16O14 | 1 | 1 | biomolecules | 247 | -152,302.917465 | -10.063092 |
422 | C89H127Mg1N16O14 | 1 | 1 | biomolecules | 247 | -152,308.681578 | -15.827205 |
423 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,805.879721 | -23.259709 |
424 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,793.815599 | -11.195586 |
425 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,805.758126 | -23.138114 |
426 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,806.197186 | -23.577173 |
427 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,800.340662 | -17.720649 |
428 | Al1C24F4H50N1O3 | 0 | 1 | elytes | 83 | -50,805.222961 | -22.602949 |
429 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,476.267701 | 9.976061 |
430 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,482.282954 | 3.960809 |
431 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,469.471603 | 16.77216 |
432 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,480.009293 | 6.234469 |
433 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,482.728408 | 3.515354 |
434 | C20F3H34N3O6P1 | 1 | 1 | elytes | 67 | -55,481.693459 | 4.550304 |
435 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,362.286195 | -12.00198 |
436 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,362.593157 | -12.308942 |
437 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,361.850247 | -11.566032 |
438 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,357.060626 | -6.776411 |
439 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,360.453565 | -10.16935 |
440 | Br1C26F3Ga1H89N1O19 | -1 | 1 | elytes | 140 | -199,362.826455 | -12.542239 |
441 | C57H98N16O33P1 | -5 | 1 | biomolecules | 205 | -161,406.028526 | -9.858193 |
442 | C57H98N16O33P1 | -5 | 1 | biomolecules | 205 | -161,412.600126 | -16.429794 |
443 | C80H213N13O22 | 0 | 1 | elytes | 328 | -150,816.863431 | -15.769502 |
444 | Br1C43H56N11O12 | 0 | 1 | biomolecules | 123 | -156,510.249588 | -7.874822 |
445 | Br1C43H56N11O12 | 0 | 1 | biomolecules | 123 | -156,510.17531 | -7.800545 |
446 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,641.433355 | 3.640521 |
447 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,644.817413 | 0.256464 |
448 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,643.31554 | 1.758337 |
449 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,644.43663 | 0.637247 |
450 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,644.108646 | 0.965231 |
451 | C18Cl1H44I2N3O6P1S3 | 1 | 1 | elytes | 78 | -106,636.525334 | 8.548543 |
452 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,936.683123 | 3.748381 |
453 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,937.074357 | 3.357148 |
454 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,935.826165 | 4.605339 |
455 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,937.457313 | 2.974191 |
456 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,937.321649 | 3.109856 |
457 | B1C10H21O9P1S1 | 1 | 1 | elytes | 43 | -49,932.9586 | 7.472904 |
458 | Br1C24H45N2O10P1S4 | 1 | 1 | elytes | 87 | -171,730.34132 | 10.691965 |
459 | Br1C24H45N2O10P1S4 | 1 | 1 | elytes | 87 | -171,723.154725 | 17.878559 |
460 | Br1C24H45N2O10P1S4 | 1 | 1 | elytes | 87 | -171,734.383024 | 6.65026 |
461 | C4F4H26Hg2O13P2 | 2 | 1 | elytes | 51 | -68,958.726618 | 11.981179 |
462 | C4F4H26Hg2O13P2 | 2 | 1 | elytes | 51 | -68,970.734631 | -0.026834 |
463 | C4F4H26Hg2O13P2 | 2 | 1 | elytes | 51 | -68,972.92155 | -2.213753 |
464 | C4F4H26Hg2O13P2 | 2 | 1 | elytes | 51 | -68,972.164058 | -1.456261 |
465 | C4F4H26Hg2O13P2 | 3 | 2 | elytes | 51 | -68,955.884261 | 14.823536 |
466 | C64F30H144N8P5Zn1 | 5 | 1 | elytes | 252 | -256,995.693506 | -9.724218 |
467 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,263.611614 | -11.313369 |
468 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,262.108093 | -9.809848 |
469 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,259.917049 | -7.618804 |
470 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,263.375026 | -11.076781 |
471 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,263.028079 | -10.729834 |
472 | C14Cl15H28I1N1O4S2 | -1 | 1 | elytes | 65 | -242,263.497262 | -11.199018 |
473 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,212.13994 | 6.498329 |
474 | C40H67N13O6 | 0 | 1 | biomolecules | 126 | -74,224.598713 | -5.960444 |
475 | C40H67N13O6 | 0 | 1 | biomolecules | 126 | -74,223.210779 | -4.57251 |
476 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,209.802206 | 8.836063 |
477 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,213.713775 | 4.924494 |
478 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,210.804431 | 7.833838 |
479 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,210.862853 | 7.775416 |
480 | C40H67N13O6 | 0 | 1 | biomolecules | 126 | -74,221.871168 | -3.2329 |
481 | C40H67N13O6 | 2 | 1 | biomolecules | 126 | -74,209.049078 | 9.589191 |
482 | C56H96N18O34P3 | -5 | 1 | biomolecules | 207 | -183,948.044226 | -12.131998 |
483 | C56H96N18O34P3 | -5 | 1 | biomolecules | 207 | -183,952.877157 | -16.964929 |
484 | C37H79N11O18S2 | 0 | 1 | biomolecules | 147 | -114,572.184002 | -11.418373 |
485 | C37H79N11O18S2 | 0 | 1 | biomolecules | 147 | -114,576.113799 | -15.348169 |
486 | C30H49N10O12S4 | 1 | 1 | biomolecules | 105 | -114,706.470274 | 7.880234 |
487 | C24H47Mg1N8O18P2 | -3 | 1 | biomolecules | 100 | -98,463.920077 | -16.585125 |
488 | C24H47Mg1N8O18P2 | -3 | 1 | biomolecules | 100 | -98,461.482306 | -14.147353 |
489 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,954.000039 | -0.138727 |
490 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,957.773366 | -3.912053 |
491 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,956.738346 | -2.877033 |
492 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,957.298492 | -3.437179 |
493 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,948.861908 | 4.999405 |
494 | Br2C35F7H64I1N3O5S1Si1 | 0 | 4 | elytes | 119 | -237,958.158196 | -4.296883 |
495 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,040.671278 | -15.164124 |
496 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,040.425008 | -14.917854 |
497 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,040.165218 | -14.658064 |
498 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,040.4466 | -14.939445 |
499 | C18H15I2N3O2S1Tm1 | 0 | 4 | metal_complexes | 42 | -84,039.792211 | -14.285057 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.