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 |
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0.014104066826081304]] | null | [] | null | null | null | -122,766.947327 | null | 3.413617 | 1.142106 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-16T22:43:13 | 3713051894480052362245333852486031546441996587852625157003667489055422315842380328596052150704960142284967848543018950252127258771487923598597382515478434 | PO_3713051894480052362245333 | null | null | null | [
"chig_aimd_train_dir92_file9221_ix140_490392",
"chig_aimd_test_43340"
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| [
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
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| 2023-12-20T04:51:28 | 10000222164382835612486295551043988936158984956976282356246678647709524316288061133574387149002046077872893343909171922875228685577402397378736833345151949 | CO_1000022216438283561248629 | 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",
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| 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 | {'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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6.972704 | 1.52398 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-16T20:24:43 | 6230718402877928805039636553784811382342541873924583986193048402458522401799350781827160582981965672399060974069172671108361368719086275577693204742800126 | PO_6230718402877928805039636 | null | null | null | [
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| [
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| 2023-12-20T04:51:47 | 10000793300566643321926198197828152231492403674651751992012470427423244402447891827028888937477591660934645749771713640208816103185039067057034922520024422 | CO_1000079330056664332192619 | 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. | [
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"H",
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| 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 | {'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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| null | [] | null | null | null | -122,766.931562 | null | 5.050517 | 1.199859 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-17T01:21:56 | 2753564966341615964903867033770932112249213527697446221905521273542135098956291590330788500626558238121261049717031235409596720512060318716075123406921912 | PO_2753564966341615964903867 | null | null | null | [
"chig_aimd_train_dir93_file9388_ix140_1258861",
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| [
"DS_zmzkyvep8l55_0",
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| 2023-12-20T04:51:18 | 10005931262328601194433568048340378338751783628885274632704855148883482412985792381749143960366639179895786282940947955437267494570434652123421682994807573 | CO_1000593126232860119443356 | 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"
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| 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 | {'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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null | null | null | -122,766.25274 | null | 3.375148 | 1.224658 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-17T01:13:01 | 671274093713438118962967880566750255626925060966329385349251019459674138106987290065163564428145194586941639178372706325507184075671199095307739766706042 | PO_6712740937134381189629678 | null | null | null | [
"chig_aimd_train_dir92_file9284_ix120_1180541",
"chig_aimd_test_55920"
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| [
"DS_zmzkyvep8l55_0",
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| 2023-12-20T04:51:31 | 10008657997215122186262443295873867828105287017114409302890403011263816737935240156439642022009636767592599004502174554876681045976225759699609744032118001 | CO_1000865799721512218626244 | 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",
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| 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 | {'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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0.12651884407306985]] | null | [] | null | null | null | -122,767.983238 | null | 6.788466 | 1.198598 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-17T01:23:51 | 9441290606829148122287680647150120584998274258998874270694867124883466194455886121218052730607159216156874590299634959419615579384067635256820596784547429 | PO_9441290606829148122287680 | null | null | null | [
"chig_aimd_train_dir97_file9722_ix133_1530148",
"chig_aimd_test_143533"
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| [
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
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| 2023-12-20T04:51:49 | 10019021095093562756974957574038986693012098191699652771870578073847406975297128803204559623297120828305488703596869976991412398325173449344648990032430355 | CO_1001902109509356275697495 | 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"
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| 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 | {'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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null | [] | null | null | null | -122,766.898929 | null | 4.926537 | 1.259593 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-16T20:28:13 | 4146634961094279024014850985953473090829691300941424812170883484982652503238812226358747555619087531147323088229892764553855780032914920162397364794992375 | PO_4146634961094279024014850 | null | null | null | [
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| [
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| 2023-12-20T04:51:29 | 10023752362845685935464912171228321073313373560196799205520947765149489581283602690660795437670112848189041001121052215509786454537778030796011965713189904 | CO_1002375236284568593546491 | 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",
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| 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 | {'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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null | null | -122,768.492268 | null | 4.512349 | 1.126117 | {"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"} | MD_9436855571093698995590801 | 2025-04-16T20:25:53 | 1321013071862353370935070332816273559217309106828284201360120242315281058099248129786843932898224131080142576345249690409153995594363424846011539426692290 | PO_1321013071862353370935070 | null | null | null | [
"chig_aimd_train_dir91_file9134_ix171_1253417",
"chig_aimd_test_25971"
]
| [
"DS_zmzkyvep8l55_0",
"DS_dsikv10na4f8_0"
]
| 2023-12-20T04:51:05 | 10024179136066210268532276428371316098211077742106271184340227079540929518368724827366340525420280774984540374805100416435260170153358682604257992978967661 | CO_1002417913606621026853227 | 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 | [
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 |
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| 2023-12-20T04:51:39 | 10026039022757535611794683462294025688493121492028788613030794285674954102289403880926355381354146756641067072886478916068744149067103285411976033445392713 | CO_1002603902275753561179468 | Chig-AIMD_scaffold_test | [
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"Mingyu Li",
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]
| 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. | [
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| 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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| 2023-12-20T04:52:13 | "100286098366828116522633875085740340080903059758788746674452449646370735370952404712328840729720023(...TRUNCATED) | CO_1002860983668281165226338 | Chig-AIMD_scaffold_test | [
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
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| "Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational (...TRUNCATED) | [
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| 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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| [
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| 2023-12-20T04:51:08 | "100286718113341232790177792636377285122816505140761246463956636106646046316140881582026429299951114(...TRUNCATED) | CO_1002867181133412327901777 | Chig-AIMD_scaffold_test | [
"Tong Wang",
"Xinheng He",
"Mingyu Li",
"Bin Shao",
"Tie-Yan Liu"
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| "Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational (...TRUNCATED) | [
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| 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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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 test. ColabFit, 2023. https://doi.org/10.60732/e9f3507f
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_zmzkyvep8l55_0
Dataset Name
Chig-AIMD scaffold test
Description
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.
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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