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 | -122,767.915728 | null | 4.231419 | 1.174138 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:33:59 |
8093707604564461774802037610310026679958216756265370359332024804209292106966490428286403189795268341694893704118195807651414098040838292650583363113498859
|
PO_8093707604564461774802037
| null | null | null |
[
"chig_aimd_val_187140",
"chig_aimd_val_104361"
] |
[
"DS_u0ggh1iie0uc_0",
"DS_mzz13lim5qfi_0"
] | 2023-12-20T05:04:40 |
10000372799840679141870731278559497126614992270209004647879449807064441096669049693287182050257444477804073285222660034983080954038223920085959428526249334
|
CO_1000037279984067914187073
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
|
2323805351815686008647129540803621846665447515532553179793447344353576963523222975886204707024358157071158379378853536905277186272175260050077874765181668
|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,765.959138 | null | 3.696438 | 1.146898 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:20:54 |
5255997938878794942225366917772056850805734495512694987659553066507928210869355014322615934903795062201515046083354117705114483087036288012005233514111017
|
PO_5255997938878794942225366
| null | null | null |
[
"chig_aimd_val_113588",
"chig_aimd_train_dir37_file3723_ix106_739706"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:41:41 |
10001776281177849278773284033416723475373224358227923042370884011011836720006594885638513420205171664525158562040238318617441457350734565204962610842257113
|
CO_1000177628117784927877328
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
|
2323805351815686008647129540803621846665447515532553179793447344353576963523222975886204707024358157071158379378853536905277186272175260050077874765181668
|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,767.127119 | null | 3.629365 | 1.142693 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:36:09 |
9942321764212515851750240809038042142839398730361262286812427666321131754044709561691907543762614006697500851027813007710198019885193277081409021834757767
|
PO_9942321764212515851750240
| null | null | null |
[
"chig_aimd_val_130169",
"chig_aimd_train_dir26_file2650_ix179_526779"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:40:20 |
10003425313686669996542581045257118918473672316005546685700203892462286437611030012408337997531525507623387726092996816912248899108483480405735338169692654
|
CO_1000342531368666999654258
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
|
2323805351815686008647129540803621846665447515532553179793447344353576963523222975886204707024358157071158379378853536905277186272175260050077874765181668
|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,766.827956 | null | 3.811193 | 1.110129 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:40:07 |
10721735768626348784505282758728153446532131372733900577287947615730381011281650942861402033707498683950048618302735808850989916059673945831615564128465459
|
PO_1072173576862634878450528
| null | null | null |
[
"chig_aimd_val_29391",
"chig_aimd_test_21766"
] |
[
"DS_zmzkyvep8l55_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T04:51:38 |
10003631264160184384130502010527630876994202206378279860839911615213506283249167258301581418186293697636722451637324086729097459170456028637880147022290495
|
CO_1000363126416018438413050
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
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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}
|
10.60732/28c9171d
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|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
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C62H73N11O20
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A73B62C20D11
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| null |
[]
| null | null | null | -122,768.652696 | null | 3.57537 | 1.079423 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:10:12 |
4917896361321426310302068033431088394889154064010500569992761011299950040478656102508377601350688641610845308423110307978584750223774116144924398797876811
|
PO_4917896361321426310302068
| null | null | null |
[
"chig_aimd_val_110904",
"chig_aimd_train_dir77_file7785_ix170_1548570"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:44:04 |
10008404262182456556820789242312586575339106559532794362109166772830486441380301074318691924276908523766956598056015989256234539996223373449489171471904167
|
CO_1000840426218245655682078
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
|
2323805351815686008647129540803621846665447515532553179793447344353576963523222975886204707024358157071158379378853536905277186272175260050077874765181668
|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,764.06654 | null | 4.466176 | 1.066885 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T01:12:08 |
2572563319928555795595534527703982765665440408973082486304138909168738965371475616925167021244533905015895069517886125405968203540116354276164779939002433
|
PO_2572563319928555795595534
| null | null | null |
[
"chig_aimd_val_78843",
"chig_aimd_train_dir5_file532_ix128_105528"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:37:46 |
10012882769742939886931119225206610472643386060983770279204692424756121442745898640919819369291843820820953488673654774229532242581150658528829012919852581
|
CO_1001288276974293988693111
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
|
2323805351815686008647129540803621846665447515532553179793447344353576963523222975886204707024358157071158379378853536905277186272175260050077874765181668
|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
|
C62H73N11O20
|
C62H73N11O20
|
A73B62C20D11
|
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| null |
[]
| null | null | null | -122,763.914426 | null | 3.142267 | 0.985668 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T20:10:12 |
5848453041996972600610764624661730196764954784629103617960335234310581191404558980253272470758115232210411278880631203721308070291877088057332594392722728
|
PO_5848453041996972600610764
| null | null | null |
[
"chig_aimd_val_67336",
"chig_aimd_train_dir26_file2619_ix156_520556"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:40:05 |
10014650311243554281719471301807566030408265758822111523944173068593517432897428433412959028791748620990011001569722565146997013346269937044127840068401688
|
CO_1001465031124355428171947
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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}
|
10.60732/28c9171d
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| null |
[]
| null | null | null | -122,762.594374 | null | 4.01322 | 1.323626 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-17T00:38:45 |
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|
PO_1190878949747395868596044
| null | null | null |
[
"chig_aimd_val_156418",
"chig_aimd_train_dir48_file4827_ix59_958259"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:43:14 |
10015896780805856063549372687471725089220750552003584280223101591892748075229969170343981570254855554118839184056290656426067780010660356384563866935361246
|
CO_1001589678080585606354937
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] |
Validation 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 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
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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}
|
10.60732/28c9171d
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|
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_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 | "[[0.577948992514727, 0.6830137512631685, 0.682694093669263], [-0.2306466848681678, -0.6006601459126(...TRUNCATED) | null |
[]
| null | null | null | -122,765.71988 | null | 4.868802 | 1.267304 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-17T00:35:24 | "104633549010508623325278460451784184259638775178366828729015860159130615875454205412830110188975968(...TRUNCATED) |
PO_1046335490105086233252784
| null | null | null |
[
"chig_aimd_val_63225",
"chig_aimd_train_dir52_file5217_ix88_1036088"
] |
[
"DS_7puixss6qd61_0",
"DS_u0ggh1iie0uc_0"
] | 2023-12-20T03:42:05 | "100179929162339380689092326168654185010085533006996134421610291033077386753273364864194745411142651(...TRUNCATED) |
CO_1001799291623393806890923
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformatio(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
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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) |
10.60732/28c9171d
| "232380535181568600864712954080362184666544751553255317979344734435357696352322297588620470702435815(...TRUNCATED) |
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_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) |
[
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] |
[
0.37349397590361444,
0.4397590361445783,
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] | 4 | 166 |
[
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] | [[12.3728288219,-11.5117337337,-14.9431374749],[10.9721715033,-11.9941610041,-16.3814035118],[12.360(...TRUNCATED) |
[
false,
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ORCA 4.2.1
|
DFT-M06-2X
| null | "[[-1.0174649104206137, -1.2880691428327036, -0.38231567968564517], [-0.35882505613501275, -0.462047(...TRUNCATED) | null |
[]
| null | null | null | -122,764.534282 | null | 4.296918 | 1.06528 | "{\"basis-set\": \"6-31G*\", \"hash\": \"94368555710936989955908013794977668208943034856362771873869(...TRUNCATED) |
MD_9436855571093698995590801
| 2025-04-16T20:26:23 | "913352093476357387906612331623474451955543065576968619572578109654523080679046362477213301891179123(...TRUNCATED) |
PO_9133520934763573879066123
| null | null | null |
[
"chig_aimd_val_189653",
"chig_aimd_val_39176"
] |
[
"DS_u0ggh1iie0uc_0",
"DS_mzz13lim5qfi_0"
] | 2023-12-20T05:04:13 | "100204292908889284223532597383744075129587725623940088219403457046867244466160244609070380430437769(...TRUNCATED) |
CO_1002042929088892842235325
|
Chig-AIMD_random_val
|
[
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
] | "Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformatio(...TRUNCATED) |
[
"C",
"H",
"N",
"O"
] | 4 | 198,985 | 199,000 | 33,034,000 | 0 | 198,985 | 0 | 198,985 | 0 | 198,985 | -122,765.153493 | 4.591117 | 0 | 2023-12-19T21:24:26 |
[
[
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) |
10.60732/28c9171d
| "232380535181568600864712954080362184666544751553255317979344734435357696352322297588620470702435815(...TRUNCATED) |
DS_u0ggh1iie0uc_0
|
Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_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 val. ColabFit, 2023. https://doi.org/10.60732/28c9171d
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_u0ggh1iie0uc_0
Dataset Name
Chig-AIMD random val
Description
Validation 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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