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 | -122,763.656745 | null | 4.583784 | 1.272704 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:36:03 |
10016478410338883771987301805273710600633096681660834260096109673730175436695282106672270073478781483197466908994895685641875613304544795882434279910620946
|
PO_1001647841033888377198730
| null | null | null |
[
"chig_aimd_test_151109",
"chig_aimd_train_dir8_file863_ix84_170884"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:41:40 |
8658031850686437662246944578570393277886930083770494525667759375770525459656952574964966500859471344415745656164935880358102887965605623118758083136111580
|
CO_8658031850686437662246944
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
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/ec7bfb65
|
7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.707202 | null | 5.475425 | 1.364954 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:11 |
1650075589307761375305334810057011465664782217704441033904416491677954671359042451545553153381926033362746169736462257300135347943362944270333853883561856
|
PO_1650075589307761375305334
| null | null | null |
[
"chig_aimd_test_171099",
"chig_aimd_train_dir70_file7042_ix2_1401002"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:40:57 |
3418126796154569978727242680363382936670479636973187997728001282327373440119170565280362689428626310272641256715574457233764576462927554671107927833947617
|
CO_3418126796154569978727242
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
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/ec7bfb65
|
7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,763.107442 | null | 4.325628 | 1.201516 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:11 |
2090483687810383362672780132387123622620807072934380205334530541895418789991590284898908995069644808627888654177985411353906335202859483528472617152599515
|
PO_2090483687810383362672780
| null | null | null |
[
"chig_aimd_test_128911",
"chig_aimd_train_dir7_file754_ix52_149452"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:40:30 |
9770093247744385659361729217034323806438074893612595928409783767284887073017313661147038179241014009698730211807387630793060263158404135741475890271244944
|
CO_9770093247744385659361729
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
0,
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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/ec7bfb65
|
7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.860125 | null | 3.676655 | 1.200418 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:25:42 |
6551356081308147108090085412047977748972070345625862519853921284464968393972983239444985387162589164263811410544291492765976406028184572590647664130422445
|
PO_6551356081308147108090085
| null | null | null |
[
"chig_aimd_test_64642",
"chig_aimd_train_dir30_file3093_ix169_614769"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:40:13 |
7144525308370783628429093991826000110493557071876714267434059727451086147219985117774240071400619705059392556673813976299291104151365693106934232091023413
|
CO_7144525308370783628429093
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
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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/ec7bfb65
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DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,766.278235 | null | 3.98743 | 1.143984 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:11 |
8293027683256984531036442171818255024791912675469147186904708673823219623421716340629203960354715375584808709133756921319782578596783913943369795605201105
|
PO_8293027683256984531036442
| null | null | null |
[
"chig_aimd_test_176102",
"chig_aimd_train_dir68_file6836_ix157_1359957"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:44:05 |
3340060602708114793795305575755490586376736564497562518220398165608347894553644783488426776626618458526112834673989820214029077593490399988151759758443065
|
CO_3340060602708114793795305
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
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/ec7bfb65
|
7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,760.932437 | null | 4.802098 | 1.369706 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:21 |
9144077764269723772241477620863229368165464321346897679458766686939802006064646579710450986870962963672758184125518391258611204999602623344926464426454769
|
PO_9144077764269723772241477
| null | null | null |
[
"chig_aimd_test_181012",
"chig_aimd_train_dir48_file4884_ix36_969636"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:44:19 |
1028742694990039572833416949290387220360482422877980105900069386094855847673512987395988973096603986353791550794403862117972343701551951366375509207588483
|
CO_1028742694990039572833416
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
0,
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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/ec7bfb65
|
7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
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| null |
[]
| null | null | null | -122,760.939164 | null | 5.213377 | 1.333938 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:28:37 |
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|
PO_1229792130672757396887045
| null | null | null |
[
"chig_aimd_test_24864",
"chig_aimd_train_dir45_file4583_ix44_909444"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:40:12 |
7510048035661082363870998979756536927327679345379326600077316133789172200431155159346317213807306272215796642039517451614674623856898699903280345014150176
|
CO_7510048035661082363870998
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
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/ec7bfb65
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[]
| null | null | null | -122,767.670144 | null | 5.4833 | 1.319741 |
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|
MD_9436855571093698995590801
| 2025-04-17T00:36:09 |
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|
PO_1709299328577333309834199
| null | null | null |
[
"chig_aimd_test_38691",
"chig_aimd_train_dir52_file5213_ix91_1035291"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:42:03 |
1837102219113076854063278724404664072756758279523942829226425836907220147233629760599570390993006175927574800321099169427820916653335265888802959133862503
|
CO_1837102219113076854063278
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Test configurations from the 'random' 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 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
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[
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2023
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[
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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/ec7bfb65
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7474732398878548707844400167598044673953390220628712134367895942596382314961055175640959937905060810071014559148789453102927641007890676075433365424687592
|
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_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 | "[[3.0394208458160645, -0.6870806044711929, -0.5403234607530932], [-0.12420928312652889, 0.346215054(...TRUNCATED) | null |
[]
| null | null | null | -122,767.542954 | null | 3.292385 | 1.103924 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-17T00:33:21 | "340966154313597567629500126415325251841522493400729505282824570806188078796471963095452638382140598(...TRUNCATED) |
PO_3409661543135975676295001
| null | null | null |
[
"chig_aimd_test_191060",
"chig_aimd_test_182970"
] |
[
"DS_zmzkyvep8l55_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T04:51:57 | "353458791505207396545649333981299901482755298541676931485940726174012455497803462560950141735020887(...TRUNCATED) |
CO_3534587915052073965456493
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Test configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational sp(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
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[
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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/ec7bfb65
| "747473239887854870784440016759804467395339022062871213436789594259638231496105517564095993790506081(...TRUNCATED) |
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_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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] |
[
0.37349397590361444,
0.4397590361445783,
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] | 4 | 166 |
[
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[
false,
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false
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ORCA 4.2.1
|
DFT-M06-2X
| null | "[[1.376979475866098, 0.7108045139553508, -0.8236189502711564], [-0.7308586115649659, 2.260559703015(...TRUNCATED) | null |
[]
| null | null | null | -122,759.646434 | null | 5.909251 | 1.516363 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-17T00:28:32 | "365333473283459504201642281346775153891596888639381555178564324081621370038081557422528171869392414(...TRUNCATED) |
PO_3653334732834595042016422
| null | null | null |
[
"chig_aimd_test_109337",
"chig_aimd_train_dir67_file6768_ix9_1346209"
] |
[
"DS_7puixss6qd61_0",
"DS_e08dhew7z0r6_0"
] | 2023-12-20T03:43:32 | "975829987954337649202359857889387558302369702166757277827937651048738333811381374636928505187044347(...TRUNCATED) |
CO_9758299879543376492023598
|
Chig-AIMD_random_test
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Test configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational sp(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,983 | 199,000 | 33,034,000 | 0 | 198,983 | 0 | 198,983 | 0 | 198,983 | -122,765.148365 | 4.579066 | 0 | 2023-12-19T21:09:06 |
[
[
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/ec7bfb65
| "747473239887854870784440016759804467395339022062871213436789594259638231496105517564095993790506081(...TRUNCATED) |
DS_e08dhew7z0r6_0
|
Chig-AIMD_random_test__Wang-He-Li-Shao-Liu__DS_e08dhew7z0r6_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 random test. ColabFit, 2023. https://doi.org/10.60732/ec7bfb65
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_e08dhew7z0r6_0
Dataset Name
Chig-AIMD random test
Description
Test configurations from the 'random' 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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