Datasets:

sciai-lab
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qmugsbin0x

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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QMugsBin0X geometries

This dataset contains 181,898 nonequilibrium molecular geometries derived from QMugs molecules with 10-15 heavy atoms. These are the structures for which Kohn-Sham calculations converged and labels were generated. The 31,582 raw geometries with nonconverged Kohn-Sham calculations are not included.

Generation

For each selected QMugs conformer, a Hessian was calculated at the xTB GFN-FF level. Five normal modes were selected with a scale of 0.3, and ten perturbed geometries were generated per conformer. QMugs provides three conformers per molecule.

Files

.
├── README.md
└── data/
    ├── manifest.csv
    └── qmugsbin0x_xyz.tar.xz

qmugsbin0x_xyz.tar.xz contains one XYZ file per structure under the qmugsbin0x_xyz/ directory. Atom types are represented by atomic numbers and Cartesian coordinates are in angstrom. Every XYZ comment line is Modified structure.

manifest.csv has one row per XYZ file with the following columns:

qmugs_id: identifier from the XYZ filename
filename: XYZ filename within the archive directory
atom_count: total number of atoms
heavy_atom_count: number of non-hydrogen atoms
element_counts: semicolon-separated atomic_number:count pairs
comment: XYZ comment line
sha256: SHA-256 checksum of the uncompressed XYZ file
split: train, validation, or test

Dataset summary

Structures: 181,898
Total atoms: 4,731,831
Atoms per structure: 12-46 (mean 26.0137)
Heavy atoms per structure: 10-15
Elements: H, C, N, O, F

Split	Structures
Train	145,518
Validation	18,190
Test	18,190

Heavy atoms	Structures
10	9,890
11	16,544
12	25,302
13	31,056
14	43,539
15	55,567

Source and license

The geometries are derived from the QMugs dataset:

Isert, C.; Atz, K.; Jimenez-Luna, J.; Schneider, G. QMugs, quantum mechanical properties of drug-like molecules. Scientific Data 9, 273 (2022). https://doi.org/10.1038/s41597-022-01390-7

The original QMugs data record is available at https://doi.org/10.3929/ethz-b-000482129 and is licensed under the Creative Commons Attribution-ShareAlike 3.0 Unported license.

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