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PO_1001077660686322996544987
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2025-04-16T17:25:18
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-390.326853
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[ true, true, true ]
Al143
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, 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, 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 ]
143
1
0
[ 0, 0, 0 ]
[ "data-22_21" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/6233/MD_4801157137979738353556233.json
null
{"fermi": 0.26470888283, "hash": "4801157137979738353556233372068024328836592909952811782603267525795895021852050896916240049894839245787373290330740796966248326121745037018314189526484363", "id": "MD_4801157137979738353556233"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1001374180758802690192071
10013741807588026901920713570639765174749363520948828640239906900915551883293251165341754359385619121267520744091660957224983772351735365599191429471726902
2025-04-16T18:59:53
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-245.563756
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[ true, true, true ]
Al90
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, 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 ]
90
1
0
[ 0, 0, 0 ]
[ "data-34_52" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/7850/MD_1171222972199863025397850.json
null
{"fermi": 0.16446414228999998, "hash": "11712229721998630253978504622708666089147193342267253497635791557448028763320377040990441380882894073302824746222981096831567656387040788915940527117595211", "id": "MD_1171222972199863025397850"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1001486639067864880701084
10014866390678648807010845109184580316542343330039943876654318679238269169860014548017097681138779735335101790501483254121128992077858236467059857722059559
2025-04-16T20:42:26
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-221.952197
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CO_9805611778415871530363660
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[ true, true, true ]
Al82
Al
A
[ "Al" ]
[ 1 ]
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82
1
0
[ 0, 0, 0 ]
[ "data-2_21" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/3587/MD_6714458225964114567273587.json
null
{"fermi": 0.21870610909, "hash": "6714458225964114567273587359461109064696885175021614692049351081875108867078596592387156385707113254303712941570399159073574268120104842307188931034092159", "id": "MD_6714458225964114567273587"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1000007687139108265824997
10000076871391082658249978039954253621859604466917607016028174581436428872421668830034712029155982233074701326496987309053236339728095107243074464946444903
2025-04-16T21:44:51
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-240.844883
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[ true, true, true ]
Al90
Al
A
[ "Al" ]
[ 1 ]
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90
1
0
[ 0, 0, 0 ]
[ "data-12_54" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/1541/MD_6360332921991469246741541.json
null
{"fermi": 0.16134412671999998, "hash": "6360332921991469246741541852143209955649084063004683363495322604314862147952738562554727586007945158513518098194049715584990084855441519503916878052974964", "id": "MD_6360332921991469246741541"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1000290114613946657722146
10002901146139466577221465547490249026695730233751753280606995000526333563245403486879306772194907964772296623878340751652740004152583118462181036316648817
2025-04-16T20:09:21
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-261.700201
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[ true, true, true ]
Al96
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, 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 ]
96
1
0
[ 0, 0, 0 ]
[ "data-38_33" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/0505/MD_1912161186259246042960505.json
null
{"fermi": 0.14542432996, "hash": "1912161186259246042960505452713624532655018964366920362994548218700028232095514858925670624127061576003341362167743187229740485550393545599333010088576215", "id": "MD_1912161186259246042960505"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1000678680341864481116974
10006786803418644811169749232458392587074999237132035344645742673238812076162685092828609761618158223716724732847123488441389075243132624397269494254831475
2025-04-16T15:45:01
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-371.339518
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[ true, true, true ]
Al136
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, 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, 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 ]
136
1
0
[ 0, 0, 0 ]
[ "data-40_11" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/7742/MD_9698786206820913047487742.json
null
{"fermi": 0.28809613735, "hash": "9698786206820913047487742890159813627934586748998429852579634750617106233359410334339289171022535277472880902145276774255906209015821683760546549399807711", "id": "MD_9698786206820913047487742"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1000698294153809273691798
10006982941538092736917987822017538378523480242156907507242367212034157635259137562453894954516112463449575252182055934112040467684317367838795668723755524
2025-04-16T18:10:42
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-342.597483
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[ true, true, true ]
Al126
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, 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, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
126
1
0
[ 0, 0, 0 ]
[ "data-29_56" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/0621/MD_5238387774560996272350621.json
null
{"fermi": 0.15549363816, "hash": "5238387774560996272350621636552887545318741684990446249266146280103319719406370207755287444521032038271277855607188069113680097733562671846633158125948985", "id": "MD_5238387774560996272350621"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_1000657581078236094986721
1000657581078236094986721226681232199686128830734341469194900310662531232536902443165631623079827326518559656148545168197315047086131388654691114020679558
2025-04-16T16:56:41
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-351.731439
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[ "data-7_60" ]
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data/MD/5914/MD_6643939057733462811145914.json
data/MD/2174/MD_1587972910067541505932174.json
null
{"fermi": 0.17311125258, "hash": "1587972910067541505932174236832870337303551178752966374717587218568582969844518707543777781134347325090601862450787801954755032658602046600332596268268202", "id": "MD_1587972910067541505932174"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_4924420130120905810598141
4924420130120905810598141740816721472659631798022251871230846271894505500418018521623974501345795554418886870613167387579946450030411166212657555906773092
2025-04-16T16:07:46
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-386.241817
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[ true, true, true ]
Al142
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, 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, 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 ]
142
1
0
[ 0, 0, 0 ]
[ "data-40_26" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/8154/MD_9768307034938268345638154.json
null
{"fermi": 0.37315239219999996, "hash": "9768307034938268345638154110870713842931498935037008977362973145171088914070005198765687111725435864698602029178658766353878169007247708881276232334225409", "id": "MD_9768307034938268345638154"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_4925488930672505435768307
492548893067250543576830724653810483572548114469456587441371161895277329774209852235729997972324403542026744666847262113554083982883291312358792045814029
2025-04-16T17:57:37
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-209.7739
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[ true, true, true ]
Al77
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, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
77
1
0
[ 0, 0, 0 ]
[ "data-24_30" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/5624/MD_6923955494976481858385624.json
null
{"fermi": 0.19536662866, "hash": "6923955494976481858385624756392376818818240553698268942689112154901296568132067053716378349179286738594956414449183216952852576220772270484263673191165892", "id": "MD_6923955494976481858385624"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
PO_4925902133272263333453907
4925902133272263333453907180824843058893780825520643064082449710798802465190010012203639381107658174915980181003374551914012816618828168023682706816072750
2025-04-16T16:32:22
DS_tz8gsj3xi2g4_0
1
Quantum ESPRESSO
DFT-PBE
-338.080946
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[ true, true, true ]
Al124
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, 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, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
124
1
0
[ 0, 0, 0 ]
[ "data-42_74" ]
null
data/MD/5914/MD_6643939057733462811145914.json
data/MD/8327/MD_8724948331634050238028327.json
null
{"fermi": 0.20898959417, "hash": "8724948331634050238028327583931579342307990370831316829204929506353004003225958927912010908998129423892647769986573586162749075916323845167068382388246295", "id": "MD_8724948331634050238028327"}
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
End of preview. Expand in Data Studio

Cite this dataset Smith, J. S., Nebgen, B., Mathew, N., Chen, J., Lubbers, N., Burakovsky, L., Tretiak, S., Nam, H. A., Germann, T., Fensin, S., and Barros, K. ANI-Al NC2021-train. ColabFit, 2023. https://doi.org/10.60732/af254882

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_tz8gsj3xi2g4_0

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Dataset Name

ANI-Al NC2021-train

Description

Approximately 2800 configurations from a train dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training and testing an ANI neural network model.

Dataset authors

Justin S. Smith, Benjamin Nebgen, Nithin Mathew, Jie Chen, Nicholas Lubbers, Leonid Burakovsky, Sergei Tretiak, Hai Ah Nam, Timothy Germann, Saryu Fensin, Kipton Barros

Publication

https://doi.org/10.1038/s41467-021-21376-0

Original data link

https://github.com/atomistic-ml/ani-al

License

CC-BY-4.0

Number of unique molecular configurations

2779

Number of atoms

363129

Elements included

Al

Properties included

energy, atomic forces


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).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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