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
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int64 | dataset_nconfigurations
int32 | dataset_nsites
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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
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string | dataset_total_elements_ratios
sequence | dataset_license
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string | dataset_doi
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string | dataset_id
string | dataset_extended_id
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| false | null | null | -6,124.872279 | null | 2.469786 | 7.687774 | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} | MD_1253836397924609709183358 | 2024-08-16T15:31:41 | 10511363786698057535213019371131995252290734315298072079784503007293622280232587620827458915690331748556846829481112023369854992501967043541434064157878131 | PO_1051136378669805753521301 | null | null | null | [
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| [
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| 2023-12-02T01:02:17 | 10902580745946743146827993526302765032828144370267947220280289610476624048557506444948708395199583036445030795031665716533871961631349509582526766640156618 | CO_1090258074594674314682799 | DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test | [
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]
| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 4 | 500 | 500 | 17,710 | 0 | 500 | 0 | 500 | 0 | 500 | -5,422.405532 | 583,086.961172 | 0 | 2023-12-01T20:02:04 | [
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| false | null | null | -4,586.526319 | null | 3.047445 | 8.609652 | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} | MD_1275013719955186013193237 | 2024-08-16T15:00:19 | 658102568044561856461283736799755979187860038278236478102941009747591761637333263362380451215423588568740086524302581922725412605657720300210342353736643 | PO_6581025680445618564612837 | null | null | null | [
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| [
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"DS_op9kvcm7ui6l_0",
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| 2023-12-02T01:06:20 | 3698622908258429968231370702765729215099611770006766490565495296896007014006128395975367307405249048047152257645538571537012979314322189991362941934939786 | CO_3698622908258429968231370 | DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test | [
"Venkat Kapil",
"Edgar A. Engel"
]
| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
"C",
"H",
"N",
"O"
]
| 4 | 500 | 500 | 17,710 | 0 | 500 | 0 | 500 | 0 | 500 | -5,422.405532 | 583,086.961172 | 0 | 2023-12-01T20:02:04 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.2111769119', 'source-data': 'https://doi.org/10.24435/materialscloud:vp-jf', 'other': ['https://github.com/venkatkapil24/data_molecular_fluctuations']} | 10.60732/d68e42bc | 3777135867949443040238562359993728528179645649185791798836142360730416938018500974489493281225714710022389996021850932575455722182045604639014140297405416 | DS_qx4h8j4luk70_0 | DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test__Kapil-Engel__DS_qx4h8j4luk70_0 |
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| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| false | null | null | -4,592.567095 | null | 2.920074 | 12.07567 | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} | MD_1275013719955186013193237 | 2024-08-16T15:26:25 | 7006086528907557067624013091216723717000353350496563100760869062697997955441720159700691243709184732644306046187054235559121034620150939629936016052121012 | PO_7006086528907557067624013 | null | null | null | [
"glycine_test_QE_PBE_TS",
"glycine_train_FPS_QE_PBE_TS"
]
| [
"DS_qx4h8j4luk70_0",
"DS_op9kvcm7ui6l_0"
]
| 2023-12-02T01:02:14 | 12804665275663734411076060009714459658161964825486292552317863371961903978389658317255355103316399329826997781564384847309295172181757324452535401640595712 | CO_1280466527566373441107606 | DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test | [
"Venkat Kapil",
"Edgar A. Engel"
]
| Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
"C",
"H",
"N",
"O"
]
| 4 | 500 | 500 | 17,710 | 0 | 500 | 0 | 500 | 0 | 500 | -5,422.405532 | 583,086.961172 | 0 | 2023-12-01T20:02:04 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.2,
0.5,
0.1,
0.2
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.2111769119', 'source-data': 'https://doi.org/10.24435/materialscloud:vp-jf', 'other': ['https://github.com/venkatkapil24/data_molecular_fluctuations']} | 10.60732/d68e42bc | 3777135867949443040238562359993728528179645649185791798836142360730416938018500974489493281225714710022389996021850932575455722182045604639014140297405416 | DS_qx4h8j4luk70_0 | DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test__Kapil-Engel__DS_qx4h8j4luk70_0 |
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Dataset
DFT polymorphs PNAS 2022 PBE TS glycine test
Description
Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
500
Number of atoms
17710
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS glycine test. ColabFit, 2023. https://doi.org/10.60732/d68e42bc
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