sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
10,444,800 | 6,146,856 | C3B5 | 8 | -56.439505 | 3.113058 |
10,444,801 | 6,146,856 | C3B5 | 8 | -55.976089 | 3.576473 |
10,444,802 | 6,146,984 | C3B5 | 8 | -57.666953 | 1.885609 |
10,444,803 | 6,146,984 | C3B5 | 8 | -57.477039 | 2.075524 |
10,444,804 | 6,146,984 | C3B5 | 8 | -57.358096 | 2.194467 |
10,444,805 | 6,146,984 | C3B5 | 8 | -56.939245 | 2.613318 |
10,444,806 | 6,146,862 | C3B5 | 8 | -56.841934 | 2.710629 |
10,444,807 | 6,146,862 | C3B5 | 8 | -56.594055 | 2.958507 |
10,444,808 | 6,147,006 | C3B5 | 8 | -57.875322 | 1.677241 |
10,444,809 | 6,147,006 | C3B5 | 8 | -57.460438 | 2.092125 |
10,444,810 | 6,147,010 | C3B5 | 8 | -58.421717 | 1.130845 |
10,444,811 | 6,147,010 | C3B5 | 8 | -58.277926 | 1.274637 |
10,444,812 | 6,147,010 | C3B5 | 8 | -57.990162 | 1.562401 |
10,444,813 | 6,146,902 | C3B5 | 8 | -58.143451 | 1.409112 |
10,444,814 | 6,146,902 | C3B5 | 8 | -57.952926 | 1.599637 |
10,444,815 | 6,146,902 | C3B5 | 8 | -57.734002 | 1.818561 |
10,444,816 | 6,146,902 | C3B5 | 8 | -57.472 | 2.080563 |
10,444,817 | 6,146,902 | C3B5 | 8 | -57.097328 | 2.455235 |
10,444,818 | 6,147,593 | C7B5 | 12 | -93.699198 | -1.342802 |
10,444,819 | 6,147,593 | C7B5 | 12 | -93.570452 | -1.214055 |
10,444,820 | 6,147,593 | C7B5 | 12 | -93.414295 | -1.057898 |
10,444,821 | 6,147,593 | C7B5 | 12 | -92.904959 | -0.548563 |
10,444,822 | 6,146,906 | C3B5 | 8 | -58.401707 | 1.150856 |
10,444,823 | 6,146,906 | C3B5 | 8 | -58.31933 | 1.233233 |
10,444,824 | 6,146,906 | C3B5 | 8 | -58.214297 | 1.338266 |
10,444,825 | 6,146,906 | C3B5 | 8 | -58.094231 | 1.458332 |
10,444,826 | 6,146,906 | C3B5 | 8 | -58.005263 | 1.5473 |
10,444,827 | 6,146,906 | C3B5 | 8 | -57.844461 | 1.708102 |
10,444,828 | 6,146,906 | C3B5 | 8 | -57.751335 | 1.801227 |
10,444,829 | 6,146,906 | C3B5 | 8 | -57.650633 | 1.90193 |
10,444,830 | 6,146,906 | C3B5 | 8 | -57.541027 | 2.011536 |
10,444,831 | 6,146,906 | C3B5 | 8 | -57.441961 | 2.110602 |
10,444,832 | 6,146,906 | C3B5 | 8 | -57.236787 | 2.315776 |
10,444,833 | 6,146,911 | C3B5 | 8 | -57.242681 | 2.309882 |
10,444,834 | 6,146,911 | C3B5 | 8 | -57.124638 | 2.427925 |
10,444,835 | 6,146,911 | C3B5 | 8 | -57.003349 | 2.549214 |
10,444,836 | 6,146,911 | C3B5 | 8 | -56.918265 | 2.634298 |
10,444,837 | 6,146,911 | C3B5 | 8 | -56.609133 | 2.94343 |
10,444,838 | 6,146,936 | C3B5 | 8 | -57.195004 | 2.357558 |
10,444,839 | 6,146,936 | C3B5 | 8 | -57.108342 | 2.444221 |
10,444,840 | 6,146,936 | C3B5 | 8 | -57.02669 | 2.525873 |
10,444,841 | 6,146,936 | C3B5 | 8 | -56.744457 | 2.808106 |
10,444,842 | 6,146,939 | C3B5 | 8 | -57.318964 | 2.233599 |
10,444,843 | 6,146,939 | C3B5 | 8 | -57.188412 | 2.364151 |
10,444,844 | 6,146,939 | C3B5 | 8 | -56.825211 | 2.727351 |
10,444,845 | 6,146,939 | C3B5 | 8 | -57.133926 | 2.418637 |
10,444,846 | 6,146,939 | C3B5 | 8 | -56.947561 | 2.605002 |
10,444,847 | 6,146,939 | C3B5 | 8 | -56.795427 | 2.757136 |
10,444,848 | 6,146,939 | C3B5 | 8 | -56.710325 | 2.842238 |
10,444,849 | 6,146,939 | C3B5 | 8 | -56.399456 | 3.153107 |
10,444,850 | 6,146,940 | C3B5 | 8 | -57.493972 | 2.058591 |
10,444,851 | 6,146,940 | C3B5 | 8 | -57.389122 | 2.16344 |
10,444,852 | 6,146,940 | C3B5 | 8 | -57.264363 | 2.2882 |
10,444,853 | 6,146,940 | C3B5 | 8 | -57.008975 | 2.543588 |
10,444,854 | 6,147,595 | C7B5 | 12 | -94.400804 | -2.044407 |
10,444,855 | 6,147,595 | C7B5 | 12 | -94.278298 | -1.921902 |
10,444,856 | 6,147,595 | C7B5 | 12 | -93.958394 | -1.601998 |
10,444,857 | 6,146,955 | C3B5 | 8 | -57.497586 | 2.054976 |
10,444,858 | 6,146,955 | C3B5 | 8 | -57.37507 | 2.177493 |
10,444,859 | 6,146,955 | C3B5 | 8 | -57.231978 | 2.320585 |
10,444,860 | 6,146,955 | C3B5 | 8 | -56.925483 | 2.62708 |
10,444,861 | 6,146,957 | C3B5 | 8 | -57.158603 | 2.39396 |
10,444,862 | 6,146,957 | C3B5 | 8 | -57.041569 | 2.510994 |
10,444,863 | 6,146,957 | C3B5 | 8 | -56.791879 | 2.760683 |
10,444,864 | 6,146,976 | C3B5 | 8 | -57.191835 | 2.360727 |
10,444,865 | 6,146,976 | C3B5 | 8 | -57.098302 | 2.45426 |
10,444,866 | 6,146,976 | C3B5 | 8 | -56.999538 | 2.553025 |
10,444,867 | 6,146,976 | C3B5 | 8 | -56.778994 | 2.773568 |
10,444,868 | 6,146,976 | C3B5 | 8 | -56.532381 | 3.020182 |
10,444,869 | 6,146,976 | C3B5 | 8 | -56.247564 | 3.304999 |
10,444,870 | 6,147,022 | C3B5 | 8 | -57.783321 | 1.769242 |
10,444,871 | 6,147,022 | C3B5 | 8 | -57.66897 | 1.883592 |
10,444,872 | 6,147,022 | C3B5 | 8 | -57.263501 | 2.289061 |
10,444,873 | 6,147,534 | C7B5 | 12 | -93.877696 | -1.5213 |
10,444,874 | 6,147,534 | C7B5 | 12 | -93.751957 | -1.39556 |
10,444,875 | 6,147,534 | C7B5 | 12 | -93.573619 | -1.217223 |
10,444,876 | 6,147,534 | C7B5 | 12 | -93.411967 | -1.05557 |
10,444,877 | 6,147,534 | C7B5 | 12 | -93.228089 | -0.871692 |
10,444,878 | 6,147,534 | C7B5 | 12 | -93.000551 | -0.644155 |
10,444,879 | 6,147,536 | C7B5 | 12 | -93.767955 | -1.411559 |
10,444,880 | 6,147,536 | C7B5 | 12 | -93.636305 | -1.279908 |
10,444,881 | 6,147,536 | C7B5 | 12 | -93.474875 | -1.118478 |
10,444,882 | 6,147,536 | C7B5 | 12 | -93.303735 | -0.947338 |
10,444,883 | 6,147,536 | C7B5 | 12 | -92.980899 | -0.624503 |
10,444,884 | 6,147,551 | C7B5 | 12 | -93.158889 | -0.802492 |
10,444,885 | 6,147,551 | C7B5 | 12 | -92.977551 | -0.621154 |
10,444,886 | 6,147,551 | C7B5 | 12 | -92.748126 | -0.39173 |
10,444,887 | 6,147,551 | C7B5 | 12 | -92.289464 | 0.066933 |
10,444,888 | 6,147,556 | C7B5 | 12 | -93.366065 | -1.009669 |
10,444,889 | 6,147,556 | C7B5 | 12 | -93.235555 | -0.879159 |
10,444,890 | 6,147,556 | C7B5 | 12 | -93.057067 | -0.700671 |
10,444,891 | 6,147,556 | C7B5 | 12 | -92.829472 | -0.473075 |
10,444,892 | 6,147,560 | C7B5 | 12 | -93.676535 | -1.320139 |
10,444,893 | 6,147,560 | C7B5 | 12 | -93.554569 | -1.198172 |
10,444,894 | 6,147,560 | C7B5 | 12 | -93.417903 | -1.061506 |
10,444,895 | 6,147,560 | C7B5 | 12 | -93.166405 | -0.810008 |
10,444,896 | 6,147,561 | C7B5 | 12 | -94.076633 | -1.720237 |
10,444,897 | 6,147,561 | C7B5 | 12 | -93.896519 | -1.540122 |
10,444,898 | 6,147,561 | C7B5 | 12 | -93.762372 | -1.405975 |
10,444,899 | 6,147,561 | C7B5 | 12 | -93.367419 | -1.011023 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.