Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Al

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_1001239040447395526092935	10012390404473955260929358885886786610509783546390745805569047442072548997350993142406321812091619554200465890784132538401428508557600814827940982731799108	2025-04-16T16:09:21	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-102.106956	[ [ -0.9429370760917664, -0.3405354917049408, 4.769825458526611 ], [ 1.9262218475341797, 0.4565819203853607, 1.1059894561767578 ], [ -1.0035139322280884, -0.86697918176651, 3.3909454345703125 ], [ 1.3097079992294312, -1.3277841806411743, -0.04197802022099495...	[ [ 432.85809326171875, 0.5047580003738403, 0.02222999930381775 ], [ 0.5047580003738403, 434.4858703613281, -0.012172999791800976 ], [ 0.02222999930381775, -0.012172999791800976, 139.6787109375 ] ]	true	null	null	null	null	null	13.958316	3.432577	null	CO_1235423189077723100312518	12354231890777231003125189049288195995831475182661172864707418995598052009536695458406543560656412594321416430368147960330379428552072890638889617308322218	1506628755521026284501156586323234325774077479361813328772824589469023377690538470663529521053294726050319062361533822294192789486774766323495495039089220	[ [ 7.175087928771973, 0, 0 ], [ 0, 7.175087928771973, 0 ], [ 0, 0, 22.530500411987305 ] ]	[ [ 0.26372501254081726, 1.9806530475616455, 3.2310760021209717 ], [ 0.12226700037717819, 1.986050009727478, 15.556323051452637 ], [ 0.26727598905563354, 5.814465045928955, 3.172703981399536 ], [ 0.192890003323555, 5.721200942993164, 15.48008918762207 ], ...	[ true, true, true ]	Al64	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, ...	64	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_8" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/7324/MD_8342077683094605614607324.json	null	{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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PO_1006203235816540113691160	10062032358165401136911602898118193390961095260235924978097940798749151220413883202131467731721404608344655855922431983277063915158674748070316065562346132	2025-04-16T20:56:38	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-55.974888	[ [ -0.421172171831131, -0.7073302865028381, -0.058689069002866745 ], [ -0.048841528594493866, -0.8598608374595642, -0.19528356194496155 ], [ -0.07058706879615784, 0.3533792793750763, -0.04813819006085396 ], [ -0.09704559296369553, 0.23904630541801453, 0.004...	[ [ -7.05095911026001, 0.4011780023574829, 0.7742369771003723 ], [ 0.4011780023574829, -3.041335105895996, 0.7096800208091736 ], [ 0.7742369771003723, 0.7096800208091736, -8.649901390075684 ] ]	true	null	null	null	null	null	1.059626	0.694401	null	CO_1070298614886669552565674	10702986148866695525656744715143826626719897984551746226926705114546583702629697454900427014472888891848079731745316759700358132189156244600444868234575517	852033094185294649697127303623204944185118293696071295506709727830255045789961711638882391526115741810025850773996079621513485402411192483571570836409884	[ [ 5.861310005187988, 0, 0 ], [ 0, 8.373299598693848, 0 ], [ 0, 0, 6.440999984741211 ] ]	[ [ 0.4670790135860443, 8.14882755279541, 0.07736500352621078 ], [ 0.25856301188468933, 8.281636238098145, 3.4065799713134766 ], [ 0.17256900668144226, 3.3408989906311035, 0.03129199892282486 ], [ 0.151638001203537, 3.3478920459747314, 3.2560460567474365 ]...	[ true, true, true ]	Al16	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]	16	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_8" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/5909/MD_1092689733835166895275909.json	null	{"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
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PO_4947332662847435746372932	4947332662847435746372932761067136282397887770479552487689306620396120854308081133534556825417516649013402419264251046405991488420465498690130682082549928	2025-04-16T18:32:22	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-116.262062	[ [ 0.6065468788146973, 1.1283749341964722, 0.2087811380624771 ], [ -0.03861536830663681, 0.17957425117492676, 1.01394522190094 ], [ -0.6083095073699951, -0.2192215770483017, -0.9241692423820496 ], [ -0.5492525100708008, -0.10958760231733322, 0.0176110006868...	[ [ 34.10233688354492, 2.238758087158203, -0.05982799828052521 ], [ 2.238758087158203, 32.419551849365234, -2.698164939880371 ], [ -0.05982799828052521, -2.698164939880371, 26.0715389251709 ] ]	true	null	null	null	null	null	4.136837	1.226651	null	CO_1083090818189712502491463	10830908181897125024914632704773928392829760705533574334423128002966316538296313883071654272961574848293436826377376127270292803527874850203489466850702313	3936736688206565118269861673775890782346198729877649757559890326217480902748482475261990384346250107328305471825266539702457870177920594845700662178374649	[ [ 8.077859878540039, 0, 0 ], [ 0, 8.077859878540039, 0 ], [ 0, 0, 8.077859878540039 ] ]	[ [ 2.244040012359619, 2.1653850078582764, 8.014483451843262 ], [ 0.09920399636030197, 1.9020440578460693, 1.6253939867019653 ], [ 2.1128439903259277, 0.2018039971590042, 2.4135570526123047 ], [ 4.228549957275391, 0.12456600368022919, 0.07434900104999542 ]...	[ true, true, true ]	Al33	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]	33	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db100_4" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/8460/MD_9300119296539735821808460.json	null	{"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4964626449968322546987619	4964626449968322546987619538748431479706900291311273084799665248270159758273456654594240875909341208748290889052270699331912694860120323041924541198428350	2025-04-16T17:56:02	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-55.55146	[ [ -0.5152468085289001, -0.6552647948265076, -0.04521973058581352 ], [ -0.44865280389785767, -0.5685586929321289, -0.01697476953268051 ], [ -0.6537579894065857, -0.01775447092950344, 0.06598994880914688 ], [ -0.6979640126228333, -0.026761239394545555, -0.12...	[ [ 28.668621063232422, 0.2997860014438629, -0.000805000017862767 ], [ 0.2997860014438629, 28.724937438964844, -0.01879199966788292 ], [ -0.000805000017862767, -0.01879199966788292, 34.84689712524414 ] ]	true	null	null	null	null	null	0.961581	0.679944	null	CO_7222518053140072740100562	722251805314007274010056244394073062512774720337768652332104166871159527221808478184276645233188479229355922059536176146567335452897352904149982948690780	12336911197154900090161357643297554853993673135255078996095998063151272270621994768627047244080882455144431118541659454512733633881904750206430911284536310	[ [ 5.861310005187988, 0, 0 ], [ 0, 5.861310005187988, 0 ], [ 0, 0, 6.440999984741211 ] ]	[ [ 0.35156598687171936, 0.3194659948348999, 0.04693000018596649 ], [ 0.3334429860115051, 0.33809399604797363, 3.2757320404052734 ], [ 0.30489298701286316, 3.2184739112854004, 0.036435000598430634 ], [ 0.3005580008029938, 3.18693208694458, 3.2852048873901367...	[ true, true, true ]	Al16	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]	16	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_19" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/5909/MD_1092689733835166895275909.json	null	{"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4957403271997124953158989	4957403271997124953158989102874415922149876278405811474042559967301574027059254543261083071749538281962431259135727229484114928905122407614252207780413733	2025-04-16T17:14:02	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-215.18483	[ [ -0.12923885881900787, -0.0800735130906105, 0.23224760591983795 ], [ 0.6097363233566284, -0.2710714042186737, -0.1747247576713562 ], [ -0.09845443069934845, -0.7788553237915039, 0.434565007686615 ], [ 0.6226009130477905, 0.06326433271169662, 0.40598747134...	[ [ -10.538783073425293, 8.977645874023438, -0.20779000222682953 ], [ 8.977645874023438, -15.348560333251953, 0.9005749821662903 ], [ -0.20779000222682953, 0.9005749821662903, -0.8834850192070007 ] ]	true	null	null	null	null	null	2.660134	0.935057	null	CO_4906970120690993495773179	4906970120690993495773179096480560209911816138727754607284119276258458580820719289282549341651824563144396691752531665803976848594312659795422513586641901	12084584502891638765528561611076371697419657181209299397532592041558921041100081342235794471499799553784032886884350323634804762088830606048514004251084528	[ [ 7.884712219238281, 0, 0 ], [ 0, 7.884712219238281, 0 ], [ 0, 0, 32.186431884765625 ] ]	[ [ 2.3613998889923096, 4.803216934204102, 3.7083590030670166 ], [ 5.708625793457031, 2.065100908279419, 14.048186302185059 ], [ 0.1292320042848587, 0.707069993019104, 3.708681106567383 ], [ 6.824273109436035, 6.297551155090332, 15.493163108825684 ], [ ...	[ true, true, true ]	Al64	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, ...	64	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_4_7" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/7324/MD_8342077683094605614607324.json	null	{"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4970107968541886305614109	4970107968541886305614109090289251983877904262478798350476230196695083194746428537681947839750428770274506208633954994245448671420596212250768894272564890	2025-04-16T22:03:29	DS_8y775we7um7w_0	1	VASP	DFT-PBE	-111.016747	[ [ -0.5707459449768066, 0.0021941799204796553, 0.1397358626127243 ], [ -0.6637341380119324, -0.1364656686782837, -0.12423469871282578 ], [ -0.14044804871082306, 0.4630942642688751, 0.02020544931292534 ], [ -0.07979276776313782, 0.4745522737503052, 0.0215346...	[ [ -25.79713249206543, 1.1315749883651733, 0.06535899639129639 ], [ 1.1315749883651733, -29.062501907348633, 0.10703899711370468 ], [ 0.06535899639129639, 0.10703899711370468, -24.561172485351562 ] ]	true	null	null	null	null	null	0.741406	0.52953	null	CO_7956500378844621140197758	7956500378844621140197758496303263550285374129647367794025347797421797039721907065562831851473982781745378830456518654890242134499861797336042109807644917	11086871766986519964302002065494017803224250802417286852727932574276062815312564597465336927132699654024786222359097481019525811013540392917574837057910915	[ [ 3.714289903640747, -4.948721885681152, 0 ], [ 3.714289903640747, 4.948721885681152, 0 ], [ 0, 0, 18.593969345092773 ] ]	[ [ 3.7444350719451904, -4.900866985321045, 4.653687000274658 ], [ 0.07850900292396545, 0.09262699633836746, 14.020464897155762 ], [ 5.147455215454102, -2.4449028968811035, 4.732794761657715 ], [ 5.14497184753418, -2.413306951522827, 14.02763843536377 ], ...	[ true, true, true ]	Al32	Al	A	[ "Al" ]	[ 1 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]	32	1	[ 0, 0, 0 ]	[ "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_4", "Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_13" ]	null	data/MD/8121/MD_1213582242930949697188121.json	data/MD/8320/MD_8167787933279587874418320.json	null	{"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"}	{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

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Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Al. ColabFit, 2023. https://doi.org/10.60732/ef6f5966

This dataset has been curated and formatted for the ColabFit Exchange

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Dataset Name

23-Single-Element-DNPs RSCDD 2023-Al

Description

Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0-only

Number of unique molecular configurations

2537

Number of atoms

86924

Elements included

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).