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
sequence | atomization_energy
float64 | cauchy_stress
sequence | 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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| null | null | null | -206.665481 | null | 3.135355 | 5.269792 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T14:13:02 | 10383126461697755899247268595562674595267424843094998285883996258306421807015846796160515776507324241612626773505929096106115853170941965045216876239387707 | PO_1038312646169775589924726 | null | null | null | [
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| 2023-12-01T23:47:23 | 10000022349441729600190571981090867769654234407553762353230140951228985491249015471858928582741178362995828087148236397983391749400673603341183611952150678 | CO_1000002234944172960019057 | C_NPJ2020 | [
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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| null | null | null | -507.021612 | null | 3.096943 | 6.665454 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T14:36:19 | 8915717223825582721917816132794815746523232717702206510984534137409118401441890341176310098204483607686748116606349706029585596933201362172087107858137487 | PO_8915717223825582721917816 | null | null | null | [
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| 2023-12-01T23:47:23 | 1010003340097038129362407881523971165365296087271868014032709954795705201704270390864149055713946707355408913888914186622089149119335652317308342705847859 | CO_1010003340097038129362407 | C_NPJ2020 | [
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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| null | null | null | -575.449219 | null | 3.012586 | 6.877742 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T14:44:11 | 8948247604966849004610378672058270707521090224850630556956733068843156679141883009738807747475821871596269607616033867648577298196564622328527700653761530 | PO_8948247604966849004610378 | null | null | null | [
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| 2023-12-01T23:47:23 | 10146130990391196871146062848591372227395950618571020005049845791296683679685633134516904387751947968548010567636292560519309870908155124609569443851689779 | CO_1014613099039119687114606 | C_NPJ2020 | [
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| 1 | 4,776 | 4,776 | 228,852 | 0 | 4,776 | 0 | 4,776 | 0 | 4,776 | -382.861817 | 24,622.744846 | 0 | 2023-12-01T18:48:49 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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| null | null | null | -510.885 | null | 2.158979 | 5.508976 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T14:12:50 | 8109290961330781443714499980361527735368160797215527893109469003933536606435301042218085125687951239776794533076160084126882168536514787182010122188608388 | PO_8109290961330781443714499 | null | null | null | [
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| 2023-12-01T23:47:23 | 10186695602312380254341140963660081228447206121880230589281174724059225299140885518683739152516069198704916757743333745503750852768072447924817416425187474 | CO_1018669560231238025434114 | C_NPJ2020 | [
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| 1 | 4,776 | 4,776 | 228,852 | 0 | 4,776 | 0 | 4,776 | 0 | 4,776 | -382.861817 | 24,622.744846 | 0 | 2023-12-01T18:48:49 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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| null | null | null | -253.678345 | null | 3.249323 | 7.821607 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T15:15:21 | 10622645344607485214873497491160814154489813834915155359299414786199609487483303185216478894295853814143433500482406589970177411290193759489888148372650997 | PO_1062264534460748521487349 | null | null | null | [
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| 2023-12-01T23:47:23 | 10203353719995707244293432855392977523103327901626604012921743107535173527360729919523010083689825913200186768486768179194707346749933569928407352085528851 | CO_1020335371999570724429343 | C_NPJ2020 | [
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
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| null | null | null | -204.305349 | null | 3.622291 | 10.413107 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2024-08-16T15:21:16 | 10507827888936380882368651014581936340318779444072530099452174052275569940665157769165747642902619951292635284206547396193155698808535110134767169381706532 | PO_1050782788893638088236865 | null | null | null | [
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| [
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| 2023-12-01T23:47:23 | 10270891442627388365631807563297284613556673962554486957467143577629368794647156652908607263548521727981933806518390081459512853991366762178015192842375632 | CO_1027089144262738836563180 | C_NPJ2020 | [
"Mingjian Wen",
"Ellad B. Tadmor"
]
| The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. | [
"C"
]
| 1 | 4,776 | 4,776 | 228,852 | 0 | 4,776 | 0 | 4,776 | 0 | 4,776 | -382.861817 | 24,622.744846 | 0 | 2023-12-01T18:48:49 | [
[
1,
1,
1
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| [
3
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41524-020-00390-8', 'source-data': 'https://doi.org/10.6084/m9.figshare.12649811.v1', 'other': None} | 10.60732/e65112ef | 10867037613977536166886102032729077699963283531312875790286380226645874836372202320367779006043626518160579625900482729604554711430143085980682238356683964 | DS_qph0akhjv9kv_0 | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
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in Data Studio
Dataset
C NPJ2020
Description
The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Mingjian Wen, Ellad B. Tadmor
Publication
https://doi.org/10.1038/s41524-020-00390-8
Original data link
https://doi.org/10.6084/m9.figshare.12649811.v1
License
CC-BY-4.0
Number of unique molecular configurations
4776
Number of atoms
228852
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Wen, M., and Tadmor, E. B. C NPJ2020. ColabFit, 2023. https://doi.org/10.60732/e65112ef
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