Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | 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
float64 | electronic_band_gap_type
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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | 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
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,764.754321 | null | 3.443599 | 1.034365 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:08:59 |
353555666468642432665898877254087160587382644225044560343563100637334701097640456578765725467848678261930648070652817430290806577107426273116070287577761
|
PO_3535556664686424326658988
| null | null | null |
[
"chig_aimd_val_63447",
"chig_aimd_val_122763"
] |
[
"DS_u0ggh1iie0uc_0",
"DS_mzz13lim5qfi_0"
] | 2023-12-20T05:05:02 |
10001251731810587618391399153042777138871947251345482052190223749507449584944828278320391676363813292538793527569757963573361390637018440760288228880574853
|
CO_1000125173181058761839139
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.79448 | null | 4.712293 | 1.329165 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:54:28 |
6048568004297451793055693359029145154279104417239825851068249950307401849054386251432903340975122315870996115997527126066784967917117562671245511284947059
|
PO_6048568004297451793055693
| null | null | null |
[
"chig_aimd_train_dir89_file8937_ix64_584248",
"chig_aimd_val_185464"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:05:04 |
1000298025702519454112519791499431119513560370957865953939741326350215073718219017867553088771016549053919216392596307130091128457755891470955896977287736
|
CO_1000298025702519454112519
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.365739 | null | 4.21596 | 1.347851 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:51:12 |
1540445142068198951798206028919049684017128448354634195620412066092158245344517090878869165892562160682522097487047901505682921473913041615587872184642855
|
PO_1540445142068198951798206
| null | null | null |
[
"chig_aimd_train_dir88_file8887_ix17_396019",
"chig_aimd_val_175417"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:33 |
10007615447925032058763264199767804488151414105803175779795931793619658058131634614331895032193833761640276925966957630449954383648991597820787747882225773
|
CO_1000761544792503205876326
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,769.33243 | null | 3.614288 | 1.090816 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:07:20 |
10740096397964919189858966378985034463367409144297029423338317205565938594065555292459130054441828097303401334958971505517894965609477984291404674974796283
|
PO_1074009639796491918985896
| null | null | null |
[
"chig_aimd_train_dir89_file8946_ix197_1072782",
"chig_aimd_val_187397"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:32 |
10010457354108962285140115478799950962772266155332690457809500918738714306339087851225577236171542376852778544810683373504832781779657178330841036396188940
|
CO_1001045735410896228514011
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
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0
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2023
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[
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}
|
10.60732/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
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| null |
[]
| null | null | null | -122,765.898619 | null | 3.298451 | 0.984391 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T23:01:13 |
10383623882976864756370776324401704318990952543701645294723025181100293170956792317721295547325084528030230955913903746889967021420360045675577240462251540
|
PO_1038362388297686475637077
| null | null | null |
[
"chig_aimd_train_dir89_file8907_ix189_957537",
"chig_aimd_val_179589"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:46 |
1001390097227872926867435373221527803176259819795983759802187284613655922204991471863384709131672262527129889511275160330966195214124306420329768674155003
|
CO_1001390097227872926867435
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.813409 | null | 5.315214 | 1.05297 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T23:56:42 |
1615154967560107492436756995546106451890850048651397804592785638155722712483683357420127379101424371444999502657437783022707882926284100182437548017309936
|
PO_1615154967560107492436756
| null | null | null |
[
"chig_aimd_val_142389",
"chig_aimd_val_39971"
] |
[
"DS_u0ggh1iie0uc_0",
"DS_mzz13lim5qfi_0"
] | 2023-12-20T05:04:18 |
10014068804928047029329388558777882703179235353326954366206170353850852016520806986982748743956118257872494332714672325394434078797368651966951729704799378
|
CO_1001406880492804702932938
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
|
7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.418265 | null | 4.160599 | 1.276805 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:31:02 |
9627671069656688173774974895097700062249302554472970931133860363874265634764761644073670462852847156904108585276117471039404637960785166178308375378754626
|
PO_9627671069656688173774974
| null | null | null |
[
"chig_aimd_train_dir83_file8365_ix97_569232",
"chig_aimd_val_71297"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:52 |
10015159866204049724651066008592507506323904753357860103843315616094124854445440564777270518078256416994189959167227462472338249379785694848981237467823504
|
CO_1001515986620404972465106
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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/c182723b
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[]
| null | null | null | -122,762.101912 | null | 4.152128 | 1.312721 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T21:06:23 |
5095125114858378269588877323187058234460171202345370599511674994950970856940744093801713002661863057642100866928577144603083732062495573480834976175066768
|
PO_5095125114858378269588877
| null | null | null |
[
"chig_aimd_train_dir89_file8948_ix41_722897",
"chig_aimd_val_187641"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:35 |
10019899942379735463635874347222208033323601010595737703453503227253859979792325918419239951689456077938190748525969337034189362101324276363376468890688718
|
CO_1001989994237973546363587
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
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[
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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/c182723b
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7891880379864402376884173860455520509786805044783872083571264700170765749723254815256893645901962888752485628337691611976360359396681631453851739784847411
|
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
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[
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[
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false,
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ORCA 4.2.1
|
DFT-M06-2X
| null | "[[-0.34084519540559993, 0.3467288086381254, 1.1639871300797493], [0.3387528629536915, -0.4189326976(...TRUNCATED) | null |
[]
| null | null | null | -122,766.301039 | null | 4.122086 | 1.061866 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-16T20:30:40 | "738113721374552738250882255917024804282830801331568030909693473993145433034280480885313520139949096(...TRUNCATED) |
PO_7381137213745527382508822
| null | null | null |
[
"chig_aimd_train_dir90_file9000_ix199_517020",
"chig_aimd_val_198199"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:05:14 | "100205865299551311798243066624384390106655948926704493575552231723468202752498874695558449136515519(...TRUNCATED) |
CO_1002058652995513117982430
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformat(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
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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://d(...TRUNCATED) |
10.60732/c182723b
| "789188037986440237688417386045552050978680504478387208357126470017076574972325481525689364590196288(...TRUNCATED) |
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
| [7,1,1,1,6,1,6,1,1,6,6,1,6,1,6,8,1,6,1,6,1,6,8,7,1,6,1,6,1,1,6,6,1,6,1,6,8,1,6,1,6,1,6,8,7,1,6,1,6,1(...TRUNCATED) |
[
"C",
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"O"
] |
[
0.37349397590361444,
0.4397590361445783,
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0.12048192771084337
] | 4 | 166 |
[
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] | [[12.63476383,-14.8701184615,-17.8649806683],[15.004772267,-15.7240490586,-18.40357257],[11.80587229(...TRUNCATED) |
[
false,
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[
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ORCA 4.2.1
|
DFT-M06-2X
| null | "[[0.7288561637633731, 0.5156043220364802, -0.010950759711944183], [-1.4776609619675465, -0.95408605(...TRUNCATED) | null |
[]
| null | null | null | -122,766.085652 | null | 3.660037 | 1.073296 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-16T20:28:45 | "111578759302115829728840544111570377010204828972385016926823464708587978912834403453428031192261245(...TRUNCATED) |
PO_1115787593021158297288405
| null | null | null |
[
"chig_aimd_train_dir83_file8338_ix174_1123888",
"chig_aimd_val_65974"
] |
[
"DS_mzz13lim5qfi_0",
"DS_dsikv10na4f8_0"
] | 2023-12-20T05:04:26 | "100227163751516350073446865639038597826730798371074057073528043330105579945685020019026629332845705(...TRUNCATED) |
CO_1002271637515163500734468
|
Chig-AIMD_scaffold_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformat(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,978 | 199,000 | 33,034,000 | 0 | 198,978 | 0 | 198,978 | 0 | 198,978 | -122,765.55919 | 4.348439 | 0 | 2023-12-20T00:08:43 |
[
[
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://d(...TRUNCATED) |
10.60732/c182723b
| "789188037986440237688417386045552050978680504478387208357126470017076574972325481525689364590196288(...TRUNCATED) |
DS_mzz13lim5qfi_0
|
Chig-AIMD_scaffold_val__Wang-He-Li-Shao-Liu__DS_mzz13lim5qfi_0
|
End of preview. Expand
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Cite this dataset
Wang, T., He, X., Li, M., Shao, B., and Liu, T. Chig-AIMD scaffold val. ColabFit, 2023. https://doi.org/10.60732/c182723b
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_mzz13lim5qfi_0
Dataset Name
Chig-AIMD scaffold val
Description
Validation 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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu
Publication
https://doi.org/10.6084/m9.figshare.22786730.v4
Original data link
https://doi.org/10.1038/s41597-023-02465-9
License
CC-BY-4.0
Number of unique molecular configurations
199000
Number of atoms
33034000
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
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