qmugs_id int64 90 113M | filename stringlengths 17 19 | atom_count int64 12 46 | heavy_atom_count int64 10 15 | element_counts stringlengths 8 21 | comment stringclasses 1
value | sha256 stringlengths 64 64 | split stringclasses 3
values |
|---|---|---|---|---|---|---|---|
6,685,145 | qmugs_6685145.xyz | 24 | 12 | 1:12;6:6;7:2;8:2;9:2 | Modified structure | 4857cdf563511a5aabcfc90c068e867c77d0a495fa972b7b184617c87fe1fe1a | test |
108,417,479 | qmugs_108417479.xyz | 30 | 15 | 1:15;6:9;7:3;8:3 | Modified structure | 73e9d526125e455a7b86a2be7e22e9be8d328783faeb97fa7fd1d5b7dc1ee7d4 | validation |
1,229,592 | qmugs_1229592.xyz | 26 | 14 | 1:12;6:9;7:1;8:3;9:1 | Modified structure | 960c1acf578f8f0d5c48bf15ddd8a3c164f81b01679c66be728a196a8ba05dfd | test |
4,467,096 | qmugs_4467096.xyz | 24 | 14 | 1:10;6:10;7:2;8:2 | Modified structure | 2c3b4437f679e10c1c3d54808063fd2a04333874c6be76fd4b5e5641ec6837c3 | train |
8,422,483 | qmugs_8422483.xyz | 32 | 14 | 1:18;6:12;7:2 | Modified structure | 1ae97016d9036c300ab9c4d7cfe1771c76413594cabaa05f0c4b8d0a2674c3cf | train |
36,691,655 | qmugs_36691655.xyz | 30 | 15 | 1:15;6:11;7:1;8:3 | Modified structure | 3ed3820111138bee334922f5761ab519518545132840e8b866818def833de967 | test |
96,536,714 | qmugs_96536714.xyz | 27 | 15 | 1:12;6:10;7:2;8:3 | Modified structure | 5ad1dcb07ed6f2dc7f21405af6760644b6f16e3a10edf15c804a2f5ac49f1e70 | test |
8,284,686 | qmugs_8284686.xyz | 35 | 15 | 1:20;6:13;7:2 | Modified structure | 8245a4a48c31748b9dd3ff4f245fdffb072c1b14a9c0c0ea46d58d5d9c1215de | train |
37,238,769 | qmugs_37238769.xyz | 29 | 14 | 1:15;6:10;7:2;8:1;9:1 | Modified structure | 1b0b51f0f5bc1c5e919b9ca63f071330b8c6fec4abedbb0500afbd0d107804a7 | train |
3,858,137 | qmugs_3858137.xyz | 19 | 11 | 1:8;6:7;7:2;8:2 | Modified structure | c69e760866f95d273e8d4a6f1170ca3427627c9ede4c60f29b75b12479590f47 | test |
95,672,279 | qmugs_95672279.xyz | 29 | 14 | 1:15;6:11;7:1;8:2 | Modified structure | 31fc4385973db5dbb6f268a5646d53ea7146ecf505ad371336910aaa36b3bb7c | train |
2,983,451 | qmugs_2983451.xyz | 28 | 15 | 1:13;6:13;7:1;8:1 | Modified structure | 40efd1c4bfd67abb25dba1d5f7e4e8ddf0d0150c31c7db93c3dc82eb9e3887ee | test |
35,799,831 | qmugs_35799831.xyz | 26 | 13 | 1:13;6:10;7:1;8:2 | Modified structure | ea5800295b88706f64d9309976477c936bf41889ecf0ff05e9cf8f36a8f61362 | validation |
95,878,502 | qmugs_95878502.xyz | 23 | 15 | 1:8;6:9;7:4;8:2 | Modified structure | 3ee27c45b464ea44ddafa2a24c554d743b48997227add155cd1859e032fa7741 | train |
4,089,474 | qmugs_4089474.xyz | 18 | 15 | 1:3;6:8;7:2;8:2;9:3 | Modified structure | 575bb4ebf14d5bd50fb97acad96dcbdc48557bda30a3aea0b9232db16c68e1c9 | train |
9,264,597 | qmugs_9264597.xyz | 23 | 15 | 1:8;6:12;8:3 | Modified structure | 50dc72c41b54e380d638ee6dd753ff2b8cd0215d47e75590f65227ff6c12f76f | train |
3,306,640 | qmugs_3306640.xyz | 22 | 14 | 1:8;6:8;7:2;8:4 | Modified structure | cd28c2f0b0457d1fda1e038f68d7844a970ab3e118cd776a2f83986171a461fa | train |
5,139,817 | qmugs_5139817.xyz | 30 | 14 | 1:16;6:8;7:3;8:2;9:1 | Modified structure | 6974f2bbd008f3c56170e609ea40d35b85b015c4424ad36cfb68b78bea8879ca | train |
8,180,693 | qmugs_8180693.xyz | 24 | 15 | 1:9;6:8;7:5;8:2 | Modified structure | 7be272554524f77ec9f12b65fd333556a8d8a52419190676c9562c5e46c854bd | train |
5,870,807 | qmugs_5870807.xyz | 28 | 12 | 1:16;6:11;8:1 | Modified structure | 19700090632142ab3de5549e490e6c48e95d6d63a426286091c30d4839d64f5a | train |
110,845,127 | qmugs_110845127.xyz | 29 | 14 | 1:15;6:9;7:5 | Modified structure | 1109e702c6f28803674e99e451696efabc670329632666def1294f434bafc2fd | train |
5,790,483 | qmugs_5790483.xyz | 27 | 13 | 1:14;6:9;7:2;8:2 | Modified structure | 5a869b80abef602d99590bea7e5ca8b5cde9e9144c60959cc3f2b6fafde941e7 | train |
10,430,013 | qmugs_10430013.xyz | 26 | 14 | 1:12;6:11;8:3 | Modified structure | dd003ac455c3a9703b5fd0598be83c8359b55450752bd7053d943babb718bb5f | train |
33,970 | qmugs_0033970.xyz | 23 | 11 | 1:12;6:9;7:2 | Modified structure | 3de7407ae09a2ead90b85696aff65f39d079a5e42a84dd19017221fddf52115f | test |
2,719,875 | qmugs_2719875.xyz | 31 | 15 | 1:16;6:13;7:2 | Modified structure | b17e588b217ba0c0407e386a5da71a10324c5826f97fdd2116b7f5cbf78c6c5d | train |
60,694,437 | qmugs_60694437.xyz | 27 | 15 | 1:12;6:10;7:4;8:1 | Modified structure | 6a89017665f3edad12ff953fb942758eb5d6415e7dc2464f8f6f22197e11e482 | train |
846,751 | qmugs_0846751.xyz | 26 | 13 | 1:13;6:9;7:1;8:3 | Modified structure | 3ff432c3c8851a994194ed59cff3a48d2cc583c1a3999a7e5c7daf26573dd85f | train |
4,409,879 | qmugs_4409879.xyz | 28 | 12 | 1:16;6:8;7:2;8:2 | Modified structure | fb4e2dcce1c3e1ec9cb52a8602f362095bd46765b2f1dcaae746ebc7c3f3584d | train |
98,356,079 | qmugs_98356079.xyz | 18 | 13 | 1:5;6:10;7:1;8:2 | Modified structure | b31e3ae42184d65e7abc1998fe4edd4be535925923d576b90fc5c525e97b99de | validation |
1,197,663 | qmugs_1197663.xyz | 33 | 14 | 1:19;6:11;7:1;8:2 | Modified structure | d8a1cee3aef4b75932ed059d0194492a869ad527110917cbd2177f3fd0053892 | test |
8,432,135 | qmugs_8432135.xyz | 37 | 15 | 1:22;6:14;8:1 | Modified structure | a8055ae4dca10ca23b676c1383d5cdaa21a33acc8d7557152d3b54da028f3c91 | train |
8,406,684 | qmugs_8406684.xyz | 31 | 12 | 1:19;6:7;7:5 | Modified structure | 0d76fdaf599f3ea8514fcea2ebc2cc826b38be5a9de36b5894dc5bbab9943525 | train |
13,378,987 | qmugs_13378987.xyz | 23 | 14 | 1:9;6:11;7:1;8:2 | Modified structure | 3f559e2cf3672a3407058d1f79520634f985f88b1f6c0eb149209cd53453cac8 | train |
9,379,944 | qmugs_9379944.xyz | 27 | 12 | 1:15;6:9;7:3 | Modified structure | 45a5873d6c7ed86038d5c576dd0487e98efd29733fac3340b6a8cba4a2fe7da2 | test |
99,799,532 | qmugs_99799532.xyz | 19 | 11 | 1:8;6:7;7:4 | Modified structure | 62ad80ab26bc529a36a04c68bb78d37b0ba9489c90b77c63e68bac2bf269aae4 | train |
46,322,285 | qmugs_46322285.xyz | 25 | 12 | 1:13;6:9;7:1;8:2 | Modified structure | ab8c0db5c58b838e458169aaa4d6623ad7912db9346c95811ba3882142216557 | train |
16,677,269 | qmugs_16677269.xyz | 29 | 14 | 1:15;6:11;7:1;8:2 | Modified structure | a48e40ebe658c822cbd21501f01aa7ab919ec390fce26c79dd3b959f0e067868 | test |
14,388,592 | qmugs_14388592.xyz | 24 | 15 | 1:9;6:10;7:5 | Modified structure | 0314665c9747f455641b7d1e8492573433670d969a66d5c8ad30423644e19d79 | train |
6,711,263 | qmugs_6711263.xyz | 18 | 11 | 1:7;6:9;7:1;8:1 | Modified structure | 3bd7425381c046e7c25d2de2ef4aa149c008e1788109a2553a5b38dc327717f6 | train |
68,183,509 | qmugs_68183509.xyz | 25 | 11 | 1:14;6:10;8:1 | Modified structure | 09eedf279bec03b36b41a342e116f4d40486f801edef808bf421a0e7db873890 | train |
10,850,701 | qmugs_10850701.xyz | 21 | 15 | 1:6;6:8;7:6;8:1 | Modified structure | 9ba7aecfa1bba091560722f50ac72d6c94240db4d4bcc1ad75205be97e361f70 | train |
13,239,205 | qmugs_13239205.xyz | 24 | 12 | 1:12;6:10;7:2 | Modified structure | df66873c492f532b13498d821460c4d0a8a87c5b4caaf7bcc1fd66a75f11046b | train |
16,115,276 | qmugs_16115276.xyz | 27 | 12 | 1:15;6:9;7:3 | Modified structure | b1180d54623a51cdbc734b694a855a9b7bba98a25fdaa41fcde886e86e3346f6 | train |
15,254,915 | qmugs_15254915.xyz | 25 | 15 | 1:10;6:13;7:2 | Modified structure | 9a4e03a1961c6f3b09f455f164131fcc8c817ad3a0f9e5afbebab9d51f902395 | train |
58,495,319 | qmugs_58495319.xyz | 17 | 12 | 1:5;6:8;7:2;8:1;9:1 | Modified structure | 06cf66033730b24fe45b57a17c960433179b286a6e8804c320abf110ab10068c | train |
46,381,608 | qmugs_46381608.xyz | 32 | 15 | 1:17;6:12;7:1;8:2 | Modified structure | 06072c8a6ebdce2a381acc2c5adeb297f86a8c4bd2d5431f902c611986e1ff53 | train |
24,919 | qmugs_0024919.xyz | 24 | 12 | 1:12;6:6;7:2;8:2;9:2 | Modified structure | 7afed043907c5b3ee2c3e5a75320209a4721429ced6ef8983c9ecbfb20940980 | train |
15,893,205 | qmugs_15893205.xyz | 31 | 15 | 1:16;6:13;7:2 | Modified structure | 06dbc96096916498825ac681f5334d0d23849744c64a5ba3e4c4383293161e60 | train |
10,024,800 | qmugs_10024800.xyz | 23 | 12 | 1:11;6:7;7:1;8:4 | Modified structure | ab45d9117e746a515996f7ef5c8fb98e44286d1f785449d83102c0bc409aa5ec | train |
71,609,715 | qmugs_71609715.xyz | 21 | 13 | 1:8;6:9;7:2;8:2 | Modified structure | 9b9e66ed1836b7da423901868a00fac609722ce3af35fdb6f7af53629cf575c2 | train |
5,936,934 | qmugs_5936934.xyz | 25 | 15 | 1:10;6:10;8:5 | Modified structure | f755ef56e3c395b181bf900173e0bd24705604878366f3224c5602639efde69f | train |
7,891,969 | qmugs_7891969.xyz | 33 | 13 | 1:20;6:9;7:2;8:2 | Modified structure | a71adfbdbf284cc6e0800a2e7e624344a4adada8ccd5efe7dd591867070debcb | test |
10,759,553 | qmugs_10759553.xyz | 29 | 14 | 1:15;6:13;7:1 | Modified structure | 3fdac7f79a74099774afa608be49e37ff690c8b94df554cda11d3906373b1193 | train |
1,574,164 | qmugs_1574164.xyz | 20 | 12 | 1:8;6:9;7:2;8:1 | Modified structure | c1dbd31ca0a49b40f001513fbb9b4481020fd024620afc4516431b23688451b4 | train |
44,118,874 | qmugs_44118874.xyz | 25 | 14 | 1:11;6:10;7:3;8:1 | Modified structure | bee036884f09e823bde99fea5a383eb3babc561fff8dbc2eef9d239d67e67e10 | train |
72,797,985 | qmugs_72797985.xyz | 20 | 12 | 1:8;6:9;8:3 | Modified structure | 52ea37676a328c1251faed7654d8e2bf824f428fdc05fa19a1f6d588cec5f3b6 | train |
8,700,326 | qmugs_8700326.xyz | 28 | 15 | 1:13;6:14;7:1 | Modified structure | 816dd10c39b0daa2d2e52f46bb078d4d2a39e3d30f5d9f54d179d256598b04d2 | train |
201,083 | qmugs_0201083.xyz | 27 | 13 | 1:14;6:9;7:2;8:2 | Modified structure | d4bf8e214f550c5d17068d9ace2feb8eea6d94dc98851feb980bd0f828dbb4bf | train |
3,486,352 | qmugs_3486352.xyz | 18 | 11 | 1:7;6:8;7:3 | Modified structure | e0a4529aef26ee7db3b6301e62a65af51dd0826aaef1c39b44e9a4c734e125aa | train |
10,964,450 | qmugs_10964450.xyz | 26 | 15 | 1:11;6:12;7:3 | Modified structure | c88ad6d118535c5e136a9a4f4e5d4ec83c6f6c6c2ebaf4947b5edcbd912163fb | train |
8,281,683 | qmugs_8281683.xyz | 34 | 14 | 1:20;6:11;7:2;8:1 | Modified structure | 2903cde6f1774a62fe36307d630dd5a291b4ef314079b79e712640420c91cd49 | train |
5,387,696 | qmugs_5387696.xyz | 23 | 13 | 1:10;6:11;7:2 | Modified structure | c2169d151eeaba456e561832891db6e0283a18d0ffe630cdefc07dca524ce9fa | train |
44,629,175 | qmugs_44629175.xyz | 20 | 13 | 1:7;6:10;7:1;8:2 | Modified structure | 1cc1e6ff8180bfae6e2d5476f2181c772255df136b30f37eea8f48a7cdf8d327 | train |
3,366,646 | qmugs_3366646.xyz | 23 | 11 | 1:12;6:8;7:2;8:1 | Modified structure | 1839f780b16c5cadb29bcfb8cc4820963a1e5948956738a7656796332de8c98a | train |
2,194,002 | qmugs_2194002.xyz | 24 | 15 | 1:9;6:10;7:5 | Modified structure | 56b9f59d73a9a860bc229feffe1d4086fc0e6e7d7607f8def76b0654809d58a1 | validation |
3,838,796 | qmugs_3838796.xyz | 31 | 14 | 1:17;6:12;7:1;8:1 | Modified structure | 5027e60eb5a80663eb2ee80f2ce91f8a4f64df4c9e6eb3938cbe5f1b0a72b9f9 | train |
35,799,828 | qmugs_35799828.xyz | 26 | 13 | 1:13;6:10;7:1;8:2 | Modified structure | 071f9bf0233ae3409ea71f0b4a7db8137b8cddad98b4ff223d3d6cc5627c63b0 | train |
97,538,946 | qmugs_97538946.xyz | 28 | 13 | 1:15;6:11;7:1;8:1 | Modified structure | 3a9d6c78d8cb4fc1ec47c2c0b5913257536955914f16f9d2e5a1edba047099d3 | train |
58,495,742 | qmugs_58495742.xyz | 19 | 12 | 1:7;6:8;7:3;8:1 | Modified structure | 8d57b4bf417c025ea4db90f42b950ea4bf6a5ea600905e5ef76632c9d2ecb69d | train |
1,407,536 | qmugs_1407536.xyz | 26 | 15 | 1:11;6:12;7:1;8:2 | Modified structure | dcc2013a5a0fe0ad528b859de85a8badac677a7c7df61871d4715f5c273f9cc1 | train |
10,829,986 | qmugs_10829986.xyz | 21 | 12 | 1:9;6:9;7:3 | Modified structure | a20f51e8e29a31c2cd578a09498b245935b94446e974e3c85362e1dedf8b63fd | train |
11,401,431 | qmugs_11401431.xyz | 26 | 14 | 1:12;6:7;7:2;8:5 | Modified structure | 6022d10a280ea65f5d9d0d50b25909b3b9944349e81cff54b3a7536bb92c5f03 | test |
11,106,642 | qmugs_11106642.xyz | 31 | 15 | 1:16;6:12;7:2;8:1 | Modified structure | 12e1cefbd607c27e7afe8d9c281325a09cddd8c01503923182b5ba3d7a6fad31 | test |
8,692,676 | qmugs_8692676.xyz | 27 | 12 | 1:15;6:11;7:1 | Modified structure | f4f6a367d8c06f1fb485997a48b73534358483b0824050f38277986450ad5053 | train |
27,923 | qmugs_0027923.xyz | 20 | 10 | 1:10;6:5;7:2;8:3 | Modified structure | 29f4e4b906987db8d3f57e139eda60a1602da6bf7f9c97e24f958705d454fbb1 | train |
12,681,325 | qmugs_12681325.xyz | 32 | 15 | 1:17;6:11;7:3;8:1 | Modified structure | bd5d6d918756f6a7c63781a85b87a1596d09b05358f2fe05b27a228a2fcfdcbe | train |
5,125,931 | qmugs_5125931.xyz | 30 | 14 | 1:16;6:8;7:3;8:2;9:1 | Modified structure | f75c379da72be41d887dc723ddefd65415bc5148d79727b00dbd0feadc1cead6 | train |
12,634,178 | qmugs_12634178.xyz | 30 | 12 | 1:18;6:10;8:2 | Modified structure | 937e4db6b9c35dbbafce8dbc777a074b30413e711678f7d4b0c65fa2f99c0f22 | validation |
13,540,919 | qmugs_13540919.xyz | 21 | 12 | 1:9;6:7;7:5 | Modified structure | 6176db77d88cabb0e1b438ce70a52df03d2284646d9beba9859de777fec18793 | train |
8,305,920 | qmugs_8305920.xyz | 23 | 10 | 1:13;6:9;7:1 | Modified structure | 450916006f5a4dd06d273694f374aabd389c69e45429985561a82c169495b793 | train |
17,029,234 | qmugs_17029234.xyz | 22 | 14 | 1:8;6:9;7:2;8:3 | Modified structure | bf5dd02948be18dc3481add506d9fb301ed5fb059080b073d3b5ed96dbeb876b | train |
68,496,452 | qmugs_68496452.xyz | 33 | 14 | 1:19;6:11;7:1;8:2 | Modified structure | aab9e517b296a5cf27a68c4b764f52074441a92dc52ae43f87b3dd5794900a6b | train |
66,191,242 | qmugs_66191242.xyz | 24 | 13 | 1:11;6:10;7:3 | Modified structure | 0d7351f3d9100e83ad73029aafc89cb938e7aca782e0289799eddbfc9522c546 | test |
1,196,202 | qmugs_1196202.xyz | 33 | 13 | 1:20;6:9;7:2;8:2 | Modified structure | 15dbd87159e886e4bb24063a017ff59697c3e5ad35426158a5b3045fc20e1e4f | train |
57,526,432 | qmugs_57526432.xyz | 30 | 14 | 1:16;6:10;7:2;8:2 | Modified structure | 33bc08e73c971214dfb30f3140d5df025ad0be6d31903c3a65c1b3bdbafecd27 | train |
11,590,564 | qmugs_11590564.xyz | 20 | 10 | 1:10;6:8;7:1;9:1 | Modified structure | c6714f0ba9af3c182fe45acd07daf5fd3c5343f0ff68a298484515d31a965a45 | train |
28,772 | qmugs_0028772.xyz | 34 | 13 | 1:21;6:12;7:1 | Modified structure | c348ba96e7b466890e7c50543e7eb51344aa81372fca9934e36460c45824f7cb | test |
52,879,558 | qmugs_52879558.xyz | 15 | 10 | 1:5;6:7;8:2;9:1 | Modified structure | b1590788d2d2f367b51deda1012efc0c6b8be171f963dc693131cdfdc1d2d8de | train |
97,051,893 | qmugs_97051893.xyz | 22 | 13 | 1:9;6:9;7:3;8:1 | Modified structure | f88e91fb25b2ad5bea9933ee47cf491021c2ae8b7177797e22acb1bde0176249 | train |
37,043,913 | qmugs_37043913.xyz | 27 | 14 | 1:13;6:9;7:3;8:2 | Modified structure | b40b4352f7cb71e96d4306bcb43b87dd30869352660f616dd53b6ae7dbc04fce | train |
14,672,389 | qmugs_14672389.xyz | 27 | 14 | 1:13;6:11;7:1;9:2 | Modified structure | d5b35c03aa826ca7c5b7f815e1429c1793e5406e458ce555e9e53a166ba7fae1 | validation |
399,060 | qmugs_0399060.xyz | 34 | 15 | 1:19;6:12;7:1;8:2 | Modified structure | eb20850cb8106c90572199745f709d40e1b6445bfca92fb4a81b124ac67a0837 | validation |
2,955,350 | qmugs_2955350.xyz | 26 | 10 | 1:16;6:8;7:2 | Modified structure | 6f681ca5d108e99b60ea9c2f2f32e124444c3f19fdc4ea0735a5523338f0b10b | test |
6,654,989 | qmugs_6654989.xyz | 27 | 15 | 1:12;6:10;7:2;8:3 | Modified structure | 44a3f06c09af3059acaeb64191e4e32b9703566d75b62da29224753c827111b4 | train |
38,280,315 | qmugs_38280315.xyz | 33 | 13 | 1:20;6:11;8:2 | Modified structure | 8285456c1a0e0a1e50eea445a90635ce828ea870269085e714057f6262510c95 | train |
8,118,043 | qmugs_8118043.xyz | 27 | 13 | 1:14;6:11;7:2 | Modified structure | d9a8f0d0bd3968efdfe625d5d151447a70e7d9526f77d38c403c16a87a9657cc | train |
11,433,086 | qmugs_11433086.xyz | 25 | 13 | 1:12;6:11;8:2 | Modified structure | 926f4bfab0dbd174a8fba8967aabadef002668f5e8d06871bf54d17faab8ac5a | train |
10,850,716 | qmugs_10850716.xyz | 21 | 15 | 1:6;6:8;7:6;8:1 | Modified structure | 36c29c6eb9e3b7982a32a22e301bb9a970a5964144c6ed703dceb6558e9cce69 | test |
7,083,034 | qmugs_7083034.xyz | 29 | 13 | 1:16;6:9;7:2;8:2 | Modified structure | a8188b12502f4ba85b2323f5882d54e888bdf0a57955e5df8d391cd5e3a3fa57 | train |
8,852,168 | qmugs_8852168.xyz | 23 | 13 | 1:10;6:8;7:1;8:3;9:1 | Modified structure | 8fee9515bbda51f71e3a0a1811fa0a650116e5bdace8d72bfc493efc4480fda2 | train |
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