chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| null |
[]
| null | null | null | -122,767.836461 | null | 4.082928 | 1.17802 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:00 |
3418655009380225673351957068002398946631599013170885486891652534998731491075271702516922651885615552693006454625205374860003571900804148623382761750238644
|
PO_3418655009380225673351957
| null | null | null |
[
"chig_aimd_train_dir96_file9663_ix160_290891",
"chig_aimd_test_131760"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:46 |
9247124281966128742158194106612524558161474232873320975000681550063225107261753373791965577888265586143059158507943867510485444257226339640832927323987439
|
CO_9247124281966128742158194
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.752509 | null | 5.662363 | 1.315418 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:00 |
8648637175114434341984480669481431350229064148709144763253526873268961681397252243750860702835569775206464116647169033797489928209496749007079519836618536
|
PO_8648637175114434341984480
| null | null | null |
[
"chig_aimd_test_1527",
"chig_aimd_test_194416"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:57 |
9249241495758319882563265539016296502135818640539391080935388123694809981363675078896598549501873791117790363825787414326356668886650370490017947300973890
|
CO_9249241495758319882563265
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.878802 | null | 6.532014 | 1.171198 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:38:17 |
9323143508910464646435509221024918715935613283300549452696864539639314143751710934339041457948240630457291003753692854492460035543122799582496359890872946
|
PO_9323143508910464646435509
| null | null | null |
[
"chig_aimd_train_dir97_file9752_ix160_313819",
"chig_aimd_test_149560"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:22 |
9253542847996080290314307342319215848928900372990818525569358239197052592113533447354317197186284265692432191154243913626588272848261070951074518213927081
|
CO_9253542847996080290314307
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.435695 | null | 4.357182 | 1.308894 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:38:17 |
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|
PO_8983323604520706838599094
| null | null | null |
[
"chig_aimd_train_dir92_file9261_ix88_676688",
"chig_aimd_test_51288"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:09 |
9271936667108579993848267722867383406427040250541968339974433725789572067194108340985550406429826558662822137438359236280630789482014409324574877742442814
|
CO_9271936667108579993848267
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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10.60732/e9f3507f
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DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
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C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,767.521409 | null | 4.165327 | 1.219959 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:42:42 |
11655715018172411536851535999362274744372483544848117709646193097995107098752553471021632096184268557100408497922274811364964006659596555798156720843201687
|
PO_1165571501817241153685153
| null | null | null |
[
"chig_aimd_train_dir91_file9112_ix106_560919",
"chig_aimd_test_21506"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:37 |
9292011375745316927532579025578208578602442971838874368002070746575436570726623179418281664864061256705568985414178289557047922261465476189713078324368402
|
CO_9292011375745316927532579
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.71912 | null | 4.772957 | 1.295444 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:21 |
7923485048123499679374786898615278369277746935648760088707263021536284030224586007968888160074160021310941747542587460724601781619137982532250123301067735
|
PO_7923485048123499679374786
| null | null | null |
[
"chig_aimd_train_dir98_file9834_ix29_661019",
"chig_aimd_test_165829"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:39 |
9294905122260614927068001588094015182515811226640416840372101657286065641375048064799717887629562301806906787496860888400848582402129353458191831900597856
|
CO_9294905122260614927068001
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,768.233944 | null | 4.703488 | 1.298838 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:37:27 |
2451228302040392454300988280615304718864988622950431741891047751198762625686652416247456928238272206325417146268117702709281751601081039042786358976938458
|
PO_2451228302040392454300988
| null | null | null |
[
"chig_aimd_train_dir99_file9912_ix74_249280",
"chig_aimd_test_181474"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:50 |
9308836143506374438542636754917035595167433202633536250789912660671190349552482647483629150105467584299472809584184997980334282114452334117694564796626680
|
CO_9308836143506374438542636
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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| null |
[]
| null | null | null | -122,765.774088 | null | 5.219215 | 1.364409 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:38:30 |
11746099348225037324580213304418893471381929399195498643437846944545609130381955069194872804722529678475015374103513725673240800826973051716821201961612783
|
PO_1174609934822503732458021
| null | null | null |
[
"chig_aimd_train_dir92_file9269_ix21_1471739",
"chig_aimd_test_52821"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:16 |
9311142975356941722117236371794341805126950466578815590041193248271053864305986814676111293791637919920108269125812057731107385742639791166514614980112473
|
CO_9311142975356941722117236
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.739503 | null | 9.097035 | 1.400424 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:45:49 |
12465038465233938865133403882857666783344390224461700587413053057974657789519108957065472938434909599432189870505092769077170530777651555592399358434358455
|
PO_1246503846523393886513340
| null | null | null |
[
"chig_aimd_train_dir95_file9527_ix23_721984",
"chig_aimd_test_104423"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:33 |
9317194528439947099859620457011281495243591323267817557427572493339392072767735542818240618039760188961190070669020513758082252448621091803082727831669366
|
CO_9317194528439947099859620
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.184927 | null | 3.695193 | 1.170042 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:37:27 |
6925867232434952542631337206808655025564349675363006641916012375933120782789329098627386630719036819643436428327318822437010966088888575385229292155185138
|
PO_6925867232434952542631337
| null | null | null |
[
"chig_aimd_train_dir96_file9656_ix157_1229780",
"chig_aimd_test_130357"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:40 |
9319142111645687948562591082301590753818601649250550740506246768226054035924311224755739332449680330847625842136158656126298425332882191592385655466167717
|
CO_9319142111645687948562591
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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[]
| null | null | null | -122,763.485969 | null | 8.582987 | 1.352196 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T02:03:29 |
437602138754316980077188455888130395960525846904630873649005305689733679725167496462308849261461065749624084213473551583285856475577634823486837557982541
|
PO_4376021387543169800771884
| null | null | null |
[
"chig_aimd_train_dir91_file9195_ix36_742704",
"chig_aimd_test_38036"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:05 |
932860420957710473788699304480948084090500921788903025515232430657758974164716981294555999676451713483774482492355635022372326994506477060542886246627625
|
CO_9328604209577104737886993
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
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C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,765.428239 | null | 4.50316 | 1.248665 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:41:42 |
8049785099972679853763035383760436731314069171653357879598408453319261261894405319969624109649056851104609509746831919344025208986887683636909144056766959
|
PO_8049785099972679853763035
| null | null | null |
[
"chig_aimd_test_180056",
"chig_aimd_test_79860"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:30 |
9339610731552804302181617567515327564998431256203281748499866014791769233532795411470944987374352086865980272924367829931120078889026410882673234882627940
|
CO_9339610731552804302181617
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.049794 | null | 3.973853 | 1.189344 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:08:48 |
1347124492961258908654790367521965463194184442615282391417388723594661077021883239441491596464502799311990947179275034401461474628934011972795335507053019
|
PO_1347124492961258908654790
| null | null | null |
[
"chig_aimd_test_120892",
"chig_aimd_test_21567"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:38 |
9340042894967470317520188902608603517313899831671893957894230272576460597180520357534583251365333347902809702741055575161191390516377232174810272162687855
|
CO_9340042894967470317520188
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.610026 | null | 4.398819 | 1.28682 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:48:50 |
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|
PO_9292245507397932477481836
| null | null | null |
[
"chig_aimd_train_dir96_file9685_ix77_1252706",
"chig_aimd_test_136077"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:59 |
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|
CO_9353331058388328589216436
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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| null |
[]
| null | null | null | -122,766.368764 | null | 7.935082 | 1.43221 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:48:04 |
10969341790668936667377984815525298910341793015351998498675675766359315519640917780303441583755282562283512589049044244074361132872060163443505221571829286
|
PO_1096934179066893666737798
| null | null | null |
[
"chig_aimd_train_dir98_file9840_ix32_1540098",
"chig_aimd_test_167032"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:45 |
9354570545316117369260747198012421228000742076941498920382169843433763134152650218226562341758931493526793545416393793301920906283186815278754630627795794
|
CO_9354570545316117369260747
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.16518 | null | 3.652791 | 1.226615 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T22:01:59 |
12968042302371951706476782965778772978177124160640263118939703775286833812240669526296613728463194526440914081044871527845445422664340235541795340787467574
|
PO_1296804230237195170647678
| null | null | null |
[
"chig_aimd_train_dir94_file9410_ix113_964457",
"chig_aimd_test_81113"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:33 |
935881807915225750000804253344618981043923421676591863435918863602367140131510028365184547918496921510748446810475800008740038397997290616668238322252401
|
CO_9358818079152257500008042
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.761682 | null | 6.497177 | 1.243577 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:48:35 |
12613222974645968129434760508054750047174026948417132204265685677260488843951112557989298658739587067678454442865425419670115887136077841577853932681482751
|
PO_1261322297464596812943476
| null | null | null |
[
"chig_aimd_val_193063",
"chig_aimd_test_123585"
] |
[
"DS_zmzkyvep8l55_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T04:51:55 |
9363853905635977955256648714861519996175914784166517153845171108371582506768161966106968428536943274736526372102495683242119814981227755057336602620595229
|
CO_9363853905635977955256648
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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[
0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.734518 | null | 6.218673 | 1.258412 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:57:13 |
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|
PO_9166045664021422064218053
| null | null | null |
[
"chig_aimd_train_dir96_file9603_ix94_100169",
"chig_aimd_test_119694"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:43 |
9371919422866439181470428240145556577506279272248664318461587085515016945253639299491287712803905823235876726477735118450042692109079363448095331432493640
|
CO_9371919422866439181470428
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,763.498097 | null | 3.446596 | 1.10147 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:48:31 |
4256655787242479462292836485678192059097749997944312292698521700305522557838702574215804189260856998069543146473383876204680766463137698967616970969281240
|
PO_4256655787242479462292836
| null | null | null |
[
"chig_aimd_test_11434",
"chig_aimd_test_163906"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:32 |
9375873555935294275283254793978852552547164991305561846803266099734062096150065016860972810463351339967887173135969415574321852246380956712328469526455890
|
CO_9375873555935294275283254
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,768.75054 | null | 3.602924 | 1.031784 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:41:37 |
7953625561044680249462250415498503566732551734899939506520070467331573521161159329008648362848768719829168356393130828367411428504999754460526204199061429
|
PO_7953625561044680249462250
| null | null | null |
[
"chig_aimd_train_dir95_file9520_ix193_447724",
"chig_aimd_test_103193"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:30 |
9400061711235464555730956862009798669759365364404804983085088111746277382361626088488304401312520892972742509977482323393947540894998176645393858676229032
|
CO_9400061711235464555730956
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.325808 | null | 5.128636 | 1.214063 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:40:01 |
8614488158410135725146521310817519101957222978839265516016131621562921336213254088776844532607801616534289203017204902419085191090703879274331502316737719
|
PO_8614488158410135725146521
| null | null | null |
[
"chig_aimd_train_dir97_file9709_ix104_854688",
"chig_aimd_test_140904"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:39 |
9417468952505841109027985633132958694722086000551195923063420097346752538138500686334009492752476072309941650234610970555558590582860060238370675449157842
|
CO_9417468952505841109027985
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
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0
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[
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2023
|
[
0.37349397590361444,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
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| null |
[]
| null | null | null | -122,765.338988 | null | 4.529564 | 1.229721 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:37:22 |
7460115655153254075218290355646633432335285511474755228925554475760547137756093424238045510399317615520157482816291508693514535623431979175131099731610050
|
PO_7460115655153254075218290
| null | null | null |
[
"chig_aimd_train_dir95_file9524_ix61_193554",
"chig_aimd_test_103861"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:32 |
9440604207120357255749365211134210260549956956028501963086340095820980427011526104417052333455854506144392718569527123756315925104798687638062649246802542
|
CO_9440604207120357255749365
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.728168 | null | 3.127582 | 1.070698 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:37:27 |
6646087370374826264343752328817114137396285248869274189403755829947613394180371730058555912870204057144320609210965132137616204199776628950108575507190338
|
PO_6646087370374826264343752
| null | null | null |
[
"chig_aimd_train_dir95_file9562_ix148_1550368",
"chig_aimd_test_111548"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:52:05 |
9442137862047298948354571529405245463256562408695405783830640968114364590000470081893956544966294227008296461767001140984036727998800886874807874590374982
|
CO_9442137862047298948354571
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,768.057379 | null | 3.304018 | 1.117169 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:47:45 |
5007063359439143351880133875434784392861196357216175310411392954273319167561455781111485935235768437180081233388073809563652082106474905665354083059436468
|
PO_5007063359439143351880133
| null | null | null |
[
"chig_aimd_train_dir96_file9615_ix168_1047200",
"chig_aimd_test_122168"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:52 |
9445354946274824519028093105354423928998995205045835505617302823505173465705283275382415925562981066685353504440310122339265963108706799586075189927022514
|
CO_9445354946274824519028093
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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[]
| null | null | null | -122,763.146211 | null | 3.207776 | 1.147055 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:48:22 |
11268234109842773121778325003459452133257035361912406081189970003389365696221581721408568954645766830406502309483283312117522152925907313909581255917953323
|
PO_1126823410984277312177832
| null | null | null |
[
"chig_aimd_train_dir96_file9681_ix85_477977",
"chig_aimd_test_135285"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:57 |
9446854127989486690889639443011818177021665508843359670326343151192249511155674488783623198226154543975501683982741405167906169727868843427940171053963600
|
CO_9446854127989486690889639
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
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C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,766.23609 | null | 6.398531 | 1.358011 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T21:35:57 |
6459248086881477097230863350047829407899365407051200160070132605412505095091890015968433329790526927629360438775911457225105356431798041460597249257670561
|
PO_6459248086881477097230863
| null | null | null |
[
"chig_aimd_train_dir96_file9693_ix42_660954",
"chig_aimd_test_137642"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:21 |
9482199110881853923139494800024530603423408330312523036034889884715086434497301087530164229021936876790303471431601088581656125251600931619294956122199778
|
CO_9482199110881853923139494
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.855121 | null | 5.473991 | 1.377558 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:00 |
3766397860377179964802594518810583886624674465649873016817568575563356724747690870525177173719189505323918436567034128958267066940370435565113874789698464
|
PO_3766397860377179964802594
| null | null | null |
[
"chig_aimd_train_dir92_file9261_ix36_710291",
"chig_aimd_test_51236"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:09 |
9493594284929989688615236141432147297722649238825838368839247888606268557676033218577018580562921458492807015759226310506833137785146358670987118108506820
|
CO_9493594284929989688615236
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.01329 | null | 3.39696 | 1.051066 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:59:02 |
10932705685954877755616819687678323635452666437417360192246979299234411000973765156465671507505620398544708120885550515801448067765767015229766033155143392
|
PO_1093270568595487775561681
| null | null | null |
[
"chig_aimd_train_dir93_file9364_ix176_896835",
"chig_aimd_test_71976"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:49 |
9506676650383521282343537701965093638872931520629430779696363760858500684456740806500316133710517203907454068265314285671844877382021065120218628269594956
|
CO_9506676650383521282343537
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
] |
2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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| null |
[]
| null | null | null | -122,767.539448 | null | 2.944419 | 1.110619 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:16:17 |
11503071061982462121296517543133679285197755512298129693912499789254730907735847700957650501966101442047277138084760255115354428600649880044844810300135852
|
PO_1150307106198246212129651
| null | null | null |
[
"chig_aimd_train_dir95_file9509_ix155_1415850",
"chig_aimd_test_100955"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:16 |
9535687444580573831609621502035352907723873778421773872550543611422050913025165189636124214239081040100087697148983534469728269644966073620569368506308780
|
CO_9535687444580573831609621
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,762.285004 | null | 4.349899 | 1.374317 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:56:28 |
11202947481222708818239970625554801346422251853140806348251881248895082631050390984760638542622051821947606779771267903916119955394152499806882249106302182
|
PO_1120294748122270881823997
| null | null | null |
[
"chig_aimd_train_dir92_file9276_ix63_209689",
"chig_aimd_test_54263"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:24 |
9537858310125251001751766742042725153004513466130077482123322645904282973603921896849384533648069633023040926653230259745854340080214254193174553169742418
|
CO_9537858310125251001751766
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.442795 | null | 4.968134 | 1.295242 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:54:49 |
9391744896379222542224259876433901984985607172313864997455493331293750091253923635430864552474424621258131181378621903555076308158720820072322946966065198
|
PO_9391744896379222542224259
| null | null | null |
[
"chig_aimd_train_dir94_file9497_ix25_190964",
"chig_aimd_test_98425"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:51 |
9546128204778725664672908778792025095818181348918366611310811239410835154543474460143941646528849138608520036896141629227129537802974037902412792839509199
|
CO_9546128204778725664672908
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.918666 | null | 4.713678 | 1.271797 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:55:33 |
1672220837384291101253839595616138705152120218726872426353052076204000027434602321849732137963966762965005703804183763219065837866428799300135746457643594
|
PO_1672220837384291101253839
| null | null | null |
[
"chig_aimd_val_19255",
"chig_aimd_test_89079"
] |
[
"DS_zmzkyvep8l55_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T04:51:19 |
9555528104982722376452331523654756650790660420350558504279800053333848786246836707693927758255534666743134334398836014932813577561633887810067560940825078
|
CO_9555528104982722376452331
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,763.826347 | null | 3.52957 | 1.166701 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:45:40 |
469176383511085477423685209881781310116008824763178620160811381805451217350915009648632316658267999271434688066824585274393647734305866705292227029934615
|
PO_4691763835110854774236852
| null | null | null |
[
"chig_aimd_train_dir90_file9010_ix144_1292481",
"chig_aimd_test_1144"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:02 |
955690080951147664671848587382370559993941679428143938209403076080399148721115981866230279631551354525604299084557425113636378836623300433956219717047725
|
CO_9556900809511476646718485
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.5037 | null | 4.618062 | 1.2991 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:51 |
8827219019600487562466041828877646156420482758258667621971095875940467649676596701720647528512801054218093481326880723472825676126467260961360303247175594
|
PO_8827219019600487562466041
| null | null | null |
[
"chig_aimd_train_dir91_file9198_ix90_1402548",
"chig_aimd_test_38690"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:07 |
9576524496085999524739570844821814368290605884099355784474525347625022396272250412935356305551934999206772552119747467335319383100129516770520744669861551
|
CO_9576524496085999524739570
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.747819 | null | 4.329913 | 1.161659 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:26:41 |
9695487320663735227695152547756180261717475893193532358414926627499631512608015872591695817926165405875783135438396190382361578184188238323300020665837517
|
PO_9695487320663735227695152
| null | null | null |
[
"chig_aimd_train_dir95_file9594_ix133_394409",
"chig_aimd_test_117933"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:37 |
9577005161246407169386756153617302780262367006620129525811389371395454813223141742045388977380721355615103535030010264944759587763010492194202180206901710
|
CO_9577005161246407169386756
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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| null |
[]
| null | null | null | -122,768.013192 | null | 5.020722 | 1.292475 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:42:25 |
8777821530810851830145652501169121969652582564276302040671704905729276080263565370310066759805011315715902210815403247555245589441715546940301948143918454
|
PO_8777821530810851830145652
| null | null | null |
[
"chig_aimd_train_dir94_file9463_ix95_184346",
"chig_aimd_test_91695"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:27 |
96061476664027474239417666710579334493867371892591235479631245528645435921005317078870272133699948971585869626962071721283482205573626756986480178957627
|
CO_9606147666402747423941766
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.106533 | null | 4.281402 | 1.281095 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:48:59 |
9678329064219638152930542394795650754222855676405306019220628088948802701397052665476727028835897589402107707269199560352958697056833198290324852316673579
|
PO_9678329064219638152930542
| null | null | null |
[
"chig_aimd_test_4265",
"chig_aimd_test_156036"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:49 |
9610354813140063039862811005475341945855169371150658749074838184069260832326531517135794423967094643762874716837715641084573699757286379163540926215649113
|
CO_9610354813140063039862811
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.036807 | null | 4.237794 | 1.15935 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:06:57 |
10692408284729156963522642132535725517252120804173280339099330582902977917826790860628796099393243132913758989894190128716135567195369408476977454575899932
|
PO_1069240828472915696352264
| null | null | null |
[
"chig_aimd_train_dir99_file9992_ix198_1563520",
"chig_aimd_test_197598"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:52:07 |
9628658047527053902816642982836411901382108706796268122045420868098331128895951291791719365623108665563099272089191898958319523885476642097598865782231780
|
CO_9628658047527053902816642
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.403601 | null | 5.514454 | 1.533109 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:51:46 |
4773991025589887632850688542176226006367840999233736460151756462535407438928735849116622154051943888455229649145309036429426746837126286711738635944142131
|
PO_4773991025589887632850688
| null | null | null |
[
"chig_aimd_test_69694",
"chig_aimd_test_197603"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:52:07 |
9632326998640446022401576018736527570822345917854080496989034081623775313265545566805752854818505301422761167296181811471023414496281461955602050861467322
|
CO_9632326998640446022401576
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,766.950335 | null | 8.145159 | 1.253608 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:58:24 |
7484811827809303375265095800981771119362540126169807566318209522807430057914981164143804206880942985140649323286614961764685574779888728498422873173943683
|
PO_7484811827809303375265095
| null | null | null |
[
"chig_aimd_train_dir91_file9130_ix111_1526503",
"chig_aimd_test_25111"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:03 |
9632431590222582772457191570760526668225144077923264205668048018782382155133711483669779389572986032128673638917295986783904907624089466089550757628601767
|
CO_9632431590222582772457191
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.458426 | null | 4.055372 | 1.176741 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:06:06 |
10379747546431540788988528913725758644601789431008958950664819320316541510686069551679624644937765791740120840014108630176981859252080800542615121353096828
|
PO_1037974754643154078898852
| null | null | null |
[
"chig_aimd_train_dir90_file9037_ix132_1046361",
"chig_aimd_test_6532"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:27 |
9633501991852567203139829289582398442674296958423151852952426792221361035120925918284849082773431968861787001667566512004448916655430717914128937043919471
|
CO_9633501991852567203139829
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.012714 | null | 5.272633 | 1.175667 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:52:48 |
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|
PO_1213859538420748604811703
| null | null | null |
[
"chig_aimd_train_dir99_file9966_ix133_914836",
"chig_aimd_test_192333"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:50 |
965880496588043012886335482320883533442808597340808991170051575372165313127911887079706566164615369571777880025775010795037331561901360194200732450807169
|
CO_9658804965880430128863354
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
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| null |
[]
| null | null | null | -122,766.626954 | null | 4.729464 | 1.339782 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:11:10 |
267576520654502822988953104791786825431828967515411138556328927619749785661633857860008423087050351038011306198015897651737868974814375497911990159996476
|
PO_2675765206545028229889531
| null | null | null |
[
"chig_aimd_train_dir97_file9711_ix18_1186409",
"chig_aimd_test_141218"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:40 |
9666711572423004475727367218521888949700353634483951992874374954382388439331195420522574261232280628444886220492412469600753524649137945272445543656231075
|
CO_9666711572423004475727367
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,761.970027 | null | 4.722764 | 1.119067 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:44:53 |
827617968827065850575320869955131178826683310228154141348171440881678058769045221380462630988505672195221565443929848229819247829035507829418317377299660
|
PO_8276179688270658505753208
| null | null | null |
[
"chig_aimd_train_dir96_file9669_ix96_1538610",
"chig_aimd_test_132896"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:49 |
9666981700455261977672167100186472005490062801921279673598721300186856438404866151018695486753654388222272371290423061373009447062915118396743749991248808
|
CO_9666981700455261977672167
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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[
0
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2023
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[
0.37349397590361444,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.12729 | null | 5.363526 | 1.290605 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:54:22 |
3111701650499117897973837056442437059442607298349482934225767210236482519344185237582584779665298893251566582111548424822286491498938540729406044645114655
|
PO_3111701650499117897973837
| null | null | null |
[
"chig_aimd_train_dir90_file9098_ix93_1062665",
"chig_aimd_test_18693"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:25 |
9677217312899756075679735221027179908128691020050369272933245684182730042093872934257529142918570931952061866867002680192613660727709271685006057312377148
|
CO_9677217312899756075679735
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.318708 | null | 3.266634 | 1.106443 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:45:46 |
432028398173146434500049253107724911294428357579488051986606729628891083845828596838298913165143148205630873457456886971646170932605035182815943714052764
|
PO_4320283981731464345000492
| null | null | null |
[
"chig_aimd_val_176585",
"chig_aimd_test_20531"
] |
[
"DS_zmzkyvep8l55_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T04:51:35 |
9681647755629045726950623424807958684438806887175769707101828915434917108173002261463734175830959475600831351527920921408118626395241750111670042755918961
|
CO_9681647755629045726950623
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,767.743341 | null | 3.489132 | 1.208551 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:51 |
1263379027559753921495611473309057703629738138463378009766882453414767792378830761299741381271579657916677779151443006761719362040200692218636707739731625
|
PO_1263379027559753921495611
| null | null | null |
[
"chig_aimd_train_dir90_file9065_ix83_243890",
"chig_aimd_test_12083"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:47 |
9684291008568793763948907684737853555422114768797439389830585294567303040347159930251829609363435943643540902474334547885653659476422284473086759686532372
|
CO_9684291008568793763948907
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,763.488498 | null | 3.359395 | 1.249514 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:11:08 |
851219517535897955658899234436399280118555536953205208838031618267132880261621703042330879104686681410252970913621725709769995008427408820518284944383421
|
PO_8512195175358979556588992
| null | null | null |
[
"chig_aimd_train_dir99_file9956_ix85_311357",
"chig_aimd_test_190285"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:43 |
9689361653691783870962666642402136540236281155714233490084091434831534516706965206476075044058095557032595846976134078814293442560740505304797581491918284
|
CO_9689361653691783870962666
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
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[
0
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2023
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[
0.37349397590361444,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,762.215444 | null | 4.49607 | 1.20465 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:11:09 |
12233335840415137707913796631264009633019235606516725584838744716039915614972538660707225346123841775101621262962594707764143404043430393707558272995811628
|
PO_1223333584041513770791379
| null | null | null |
[
"chig_aimd_val_54899",
"chig_aimd_test_3879"
] |
[
"DS_zmzkyvep8l55_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T04:51:16 |
9693152285159047585204922150612166523568363933136332618873821091559922215647611366235976119713751026039763771336170758829498252090405478819766304937396910
|
CO_9693152285159047585204922
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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| null |
[]
| null | null | null | -122,767.203136 | null | 3.541956 | 1.120464 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:48:50 |
7903566101706864609441718985641237260733996498292493853054685971860220177216131381832495927135105096728815394247625499863195316440369226082948464471042535
|
PO_7903566101706864609441718
| null | null | null |
[
"chig_aimd_train_dir94_file9419_ix199_1467392",
"chig_aimd_test_82999"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:40 |
9699855393485514504255484656248470373836501252072850412161753948954742960456616392377375524622664191960627867211282101055347475114428789040561214763554249
|
CO_9699855393485514504255484
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,761.368211 | null | 4.763375 | 1.242218 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:38:17 |
3547874462974527469102677656654243855040003428545562660874344536561765331242313798773335855930069945589379420459493195618623449733967795332659888054165597
|
PO_3547874462974527469102677
| null | null | null |
[
"chig_aimd_train_dir93_file9315_ix74_1236859",
"chig_aimd_test_62074"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:55 |
9706072232109435877963177090326592733251620322094281497552209001207383045874800853443223065797566549824456507316272880386372246293381915640066369319502965
|
CO_9706072232109435877963177
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.10596 | null | 4.502977 | 1.419877 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:11:10 |
4841987668822643402858304716447334381981376672703853785687431340864108734879826130257316070936404094321941192835567936578377140093801338518993983023015723
|
PO_4841987668822643402858304
| null | null | null |
[
"chig_aimd_train_dir96_file9601_ix13_606262",
"chig_aimd_test_119213"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:40 |
9706820034751185432790030960816466945364291443881491445283108889071148424627563475699528970592469928654872570056280198606953976524545031686124627953688262
|
CO_9706820034751185432790030
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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2023
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[
0.37349397590361444,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.928216 | null | 5.950234 | 1.335274 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:48:22 |
11946550582192706643279239085164324556614599197739878867809601389502971663975711003794240186985873176200550448187125508889680411935438812532029576743377710
|
PO_1194655058219270664327923
| null | null | null |
[
"chig_aimd_train_dir93_file9320_ix37_884197",
"chig_aimd_test_63037"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:09 |
9734304827071989691552739507989587684848249531255233196325877924862104900410387886642955814833847709961756162782112782198398552077023072253552040274004325
|
CO_9734304827071989691552739
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,766.483095 | null | 3.63932 | 1.197881 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:50:49 |
3466821816247103845773309457852621006933051250849481874517826340707011831080110973566042386364444202795374538045027170432087659521097872251542396175415718
|
PO_3466821816247103845773309
| null | null | null |
[
"chig_aimd_train_dir97_file9790_ix133_716750",
"chig_aimd_test_157133"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:56 |
9734440838985384105569337977524679146111070256612566479244269273847278678646380743025389792516263405640072073128095226818372360277181092321237021046897070
|
CO_9734440838985384105569337
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.805307 | null | 4.849481 | 1.362893 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:37:17 |
3130236732687231553838440808766414317867055640549668359925824842737071009684326928495897070604691822829769587525598291676331827955614337894726773041571124
|
PO_3130236732687231553838440
| null | null | null |
[
"chig_aimd_train_dir98_file9898_ix71_24040",
"chig_aimd_test_178671"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:42 |
9762340359990267792370049433835110601734502499229254193104709410768376922636408956092593035551263629030562295982677573318564044386069858133696437749120474
|
CO_9762340359990267792370049
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.230086 | null | 3.68119 | 1.218285 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:48:50 |
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|
PO_1045612980666898586839204
| null | null | null |
[
"chig_aimd_train_dir91_file9113_ix134_1022413",
"chig_aimd_test_21734"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:38 |
9763079624439117694620946908880090806006314447666145176388223345174515766590765061157260910515503029550516321224691662721905907216821069949610887836146864
|
CO_9763079624439117694620946
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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| null |
[]
| null | null | null | -122,762.969311 | null | 3.670658 | 1.168514 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:38:17 |
8554882844485481817522805184081628438226931459565061934791998851057622285579907483705087668216978327281980405003064131146663515632506509902612349197964673
|
PO_8554882844485481817522805
| null | null | null |
[
"chig_aimd_train_dir92_file9264_ix79_1002583",
"chig_aimd_test_51879"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:13 |
9785437161192887934626670717318754999164328697431227922608740320194276696448627829023105200802980834760240605940019659444479752239880991435310644617745719
|
CO_9785437161192887934626670
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.751868 | null | 4.635342 | 1.22817 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:41:42 |
2246501463150926597921307241229930885504663254193834065193883726355789828207727433947472433278063167064977257292135800201722898061589216606255017510096927
|
PO_2246501463150926597921307
| null | null | null |
[
"chig_aimd_train_dir96_file9689_ix130_850978",
"chig_aimd_test_136930"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:19 |
9786946072516748816997758990722781606839416611959177661583517374055969955714032312649430099306010216558342008507273150716393283363099674048531555141061245
|
CO_9786946072516748816997758
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,762.081488 | null | 4.282703 | 1.310311 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T22:37:27 |
4738102185169070570087510543712342571761060426928501725871367589960141917035032657869745279218740656926545237368721640873926923063022200025097044430726871
|
PO_4738102185169070570087510
| null | null | null |
[
"chig_aimd_train_dir95_file9589_ix21_447052",
"chig_aimd_test_116821"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:31 |
9798985576897380748641648205515470810247554443222259526907681655342223689262974495235099919711088152209281219371431459877274146358414058829163996264255091
|
CO_9798985576897380748641648
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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[
0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.988814 | null | 4.726975 | 1.085018 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:58:31 |
325211835750871086934195159923884007612436877374089143440497772673410035670569101370536437151178979825335488851577186447505351209454315435471951617762051
|
PO_3252118357508710869341951
| null | null | null |
[
"chig_aimd_test_144691",
"chig_aimd_test_160559"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:52:08 |
9814886193934332007674266992963963603650725264843510332491153837816506023502564218855465444119925694568682570552898149588201837956523539885735192417889021
|
CO_9814886193934332007674266
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,767.02549 | null | 2.781815 | 0.932955 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:21 |
4836024958327017810542045362484294150302101081831226824529585786747289063904872874029501510414861616344113232950073942661093348994088866815817140533296318
|
PO_4836024958327017810542045
| null | null | null |
[
"chig_aimd_test_90860",
"chig_aimd_test_121591"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:48 |
9816452789716758689114205185873876299237192220945062293246125828337940934354231504804569808404933719178662703625494082647790039392656124368729095882253049
|
CO_9816452789716758689114205
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.339076 | null | 4.733676 | 1.326665 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T21:35:57 |
11299872063010011551366359225234469122517908158858279747679927467775840562402890685221456278887877510593928310210002276909562667219764938461229622575971640
|
PO_1129987206301001155136635
| null | null | null |
[
"chig_aimd_train_dir92_file9288_ix9_1517384",
"chig_aimd_test_56609"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:33 |
9819854081088650116199019752486715450174284297948539285465961811702473610608879870227074574691757468164111465068999446816230549010779905405604074386987289
|
CO_9819854081088650116199019
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
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0
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2023
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[
0.37349397590361444,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.766291 | null | 4.22263 | 1.1899 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:55:53 |
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|
PO_4504964795034418718652404
| null | null | null |
[
"chig_aimd_train_dir96_file9621_ix94_1038244",
"chig_aimd_test_123294"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:55 |
9824719362958280039498382339307954562711241425288120830375478156385535291230726678606261872924774753712281035117095261186912802195334953578378212645805410
|
CO_9824719362958280039498382
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
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0.12048192771084337
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
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| null |
[]
| null | null | null | -122,767.38771 | null | 3.793993 | 1.192256 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:55:11 |
11001027347347835369406951608988273773587245018627952614789336568207911948408006967191919781487085514996573568658276336524901481138773512682344988881696060
|
PO_1100102734734783536940695
| null | null | null |
[
"chig_aimd_train_dir93_file9350_ix164_624183",
"chig_aimd_test_69164"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:38 |
9843787688656512773030757624804961574407521860641700168840398897901542655127274156917301217889084324133090391407186737722512921833483994072812523304616539
|
CO_9843787688656512773030757
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.420125 | null | 6.806494 | 1.569223 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:43:16 |
8721017262889618654654535277667564905014975166150613005966946857901712230506105623599157966506953210792466751020868330811645276124047152278664967539358219
|
PO_8721017262889618654654535
| null | null | null |
[
"chig_aimd_train_dir96_file9616_ix8_1331649",
"chig_aimd_test_122208"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:52 |
984902683504007466116344782574752671413424724752555056194407761047076191433091867901492222036537986341236152297801644910297487497115327030406527445277494
|
CO_9849026835040074661163447
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.272238 | null | 7.910168 | 1.20316 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:52:48 |
5181965986023462108641062535861244300662312484049964485359165088149474720476909629393117225914756893590251477351432872543491987813009801341805473954321493
|
PO_5181965986023462108641062
| null | null | null |
[
"chig_aimd_train_dir98_file9868_ix107_313679",
"chig_aimd_test_172707"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:52:03 |
984946422689994548137241689188712286674516661135951015267153378880141315371817497732891673443671155021215923597385328666142494743282958695342572288682607
|
CO_9849464226899945481372416
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
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2023
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[
0.37349397590361444,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,759.809544 | null | 5.075812 | 1.308547 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:52:07 |
2999470259100467848614467015961739494189101394387096314157171953150905692045016864347085406843230923322546607308493382146554106757199145139605982025057006
|
PO_2999470259100467848614467
| null | null | null |
[
"chig_aimd_train_dir96_file9657_ix0_1525461",
"chig_aimd_test_130400"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:40 |
9851152978507243179901160750671653786155543573824343937940391793244898329566805269987490655536146556477925440608589025640326631599091787643382713397794288
|
CO_9851152978507243179901160
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
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10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
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C62H73N11O20
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C62H73N11O20
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| null |
[]
| null | null | null | -122,766.509538 | null | 3.83177 | 1.170026 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:57:13 |
2662948709797017287223071487220332802309468296453164345896395210546436523902957957478708713823641231554250470401162910088246638861602833616824668770278638
|
PO_2662948709797017287223071
| null | null | null |
[
"chig_aimd_train_dir92_file9235_ix144_502658",
"chig_aimd_test_46144"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:39 |
9869250335078655730654169803691088924672551479873403088629188067004971785873241034611987262362920312075888894081770059236368677118908874120670615751873037
|
CO_9869250335078655730654169
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.765769 | null | 4.407873 | 1.280791 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:45:43 |
1261446508765698633373984318509191600322124564724909116307096118841337027810625314602435221106833081390815256400819386229711168871479960435003735776646351
|
PO_1261446508765698633373984
| null | null | null |
[
"chig_aimd_train_dir97_file9778_ix112_846567",
"chig_aimd_test_154712"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:46 |
9877526179267357292903752683910130998980828729952621664791993097794836908175708303311708175526216410752071131759227530452069648876280586922982101022737327
|
CO_9877526179267357292903752
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
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0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.635768 | null | 6.068816 | 1.472834 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:42:42 |
11075905003249923296837996564710500112820486433992152449986775046639985385866760111154312543182648840867335648529214791213731183007726902305317674234105678
|
PO_1107590500324992329683799
| null | null | null |
[
"chig_aimd_train_dir94_file9425_ix1_532971",
"chig_aimd_test_84001"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:42 |
9895756202298137766144622019405931002037353596661628126794483490013306035844309976651772902793684670002778175109719599627375856769157700410004463640287847
|
CO_9895756202298137766144622
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
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0.12048192771084337
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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| null |
[]
| null | null | null | -122,767.199389 | null | 4.533007 | 1.302504 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:35:02 |
2320158256545715201714270536569358202793978642761444485463901702615290943417232843746487423127270741618213304740288306142288694349794724529505491374187949
|
PO_2320158256545715201714270
| null | null | null |
[
"chig_aimd_test_105370",
"chig_aimd_test_56663"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:33 |
990899037268841858847767308869093830266152694631372292771173522671926303465070235608034987827894156430210787102241290915140154862058604868677143667013958
|
CO_9908990372688418588477673
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.55609 | null | 4.856747 | 1.118409 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:54:05 |
2841116766722753850215690278469094571674009017013945205740179155929569323698021989283198189589646581044541920115492008718358811272893239614747545070888946
|
PO_2841116766722753850215690
| null | null | null |
[
"chig_aimd_train_dir95_file9525_ix159_838513",
"chig_aimd_test_104159"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:32 |
9941369345247165115966496639800212850407778284873534439045681428519285041537329638002678860096609608320695332552274281632181709487098150854098045150783644
|
CO_9941369345247165115966496
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,769.173832 | null | 3.555071 | 1.090586 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:54:01 |
5322638511479043599888515717372990298160115963495629601138315494614761171783885689918588379513600465657978768234493565459317210480996726859718355388681916
|
PO_5322638511479043599888515
| null | null | null |
[
"chig_aimd_train_dir94_file9467_ix105_366072",
"chig_aimd_test_92505"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:32 |
9952074172204318613494801740927404507748008436004410734961494777689578023917849004188613542852391296193029994347851987777529411908005664622796966700651314
|
CO_9952074172204318613494801
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.986621 | null | 5.351201 | 1.343897 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:44:51 |
7183077788679385274973274060094693548663174369488982277427162282271762928655983307845769531320026801875716740856904804778127882489240053071595649883425586
|
PO_7183077788679385274973274
| null | null | null |
[
"chig_aimd_train_dir94_file9445_ix8_1564609",
"chig_aimd_test_88008"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:13 |
9977658083779658287422823826352604488528638526014850951054217081170472100621369874039186190751139632144453932111964020812055318067881714390286618801790726
|
CO_9977658083779658287422823
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
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|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,765.732769 | null | 5.698177 | 1.306109 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:48:50 |
13026849857898030628263480341380921106852548897147778905077041355467753373708842512695162082149989017795806603977667334926406298477252536123578854541007539
|
PO_1302684985789803062826348
| null | null | null |
[
"chig_aimd_train_dir93_file9303_ix47_299749",
"chig_aimd_test_59647"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:46 |
9981189091764096543735781744432417771651208386153774927612322163844169063528454605694201811906963629113492624158983859319404189350116642367146668905067632
|
CO_9981189091764096543735781
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.917825 | null | 5.500007 | 1.161586 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:10:51 |
6018738165866614051783488178759310152743971724119037710508630896284719629163071785805913685359150596878314365167244002517918262378468494515903450189628398
|
PO_6018738165866614051783488
| null | null | null |
[
"chig_aimd_test_39887",
"chig_aimd_test_16525"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:15 |
9981239213769591089206020681567431175502574062165679063412940354088854083429943884754638652092222227586722224977647332904137007662066406102399853458906269
|
CO_9981239213769591089206020
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
]
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[
0
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2023
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[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.961458 | null | 5.09701 | 1.369713 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:54:52 |
6344519061816954645755970182422131651415107641874488901805762958626965969797625343067414776089986149974870041530069366435340123552002531096622261199760541
|
PO_6344519061816954645755970
| null | null | null |
[
"chig_aimd_train_dir98_file9834_ix44_998779",
"chig_aimd_test_165844"
] |
[
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T04:51:39 |
9981879919838425457826463487255716319743793578225571067077341912498392479316814231501000505698277518679085191305549029148522996119616160362198128913031692
|
CO_9981879919838425457826463
|
Chig-AIMD_scaffold_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
|
[
"C",
"H",
"N",
"O"
] | 4 | 198,977 | 199,000 | 33,034,000 | 0 | 198,977 | 0 | 198,977 | 0 | 198,977 | -122,765.881988 | 3.794344 | 0 | 2023-12-19T23:55:02 |
[
[
0,
0,
0
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] |
[
0
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2023
|
[
0.37349397590361444,
0.4397590361445783,
0.06626506024096386,
0.12048192771084337
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.6084/m9.figshare.22786730.v4', 'source-data': 'https://doi.org/10.1038/s41597-023-02465-9', 'other': None}
|
10.60732/e9f3507f
|
12076260306228867550191184865547922619663692380047831575317665841723758358477104709606793849124538803738360911704146948503574809457879387197090069808719061
|
DS_zmzkyvep8l55_0
|
Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0
|
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