chemical_formula_hill
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string | chemical_formula_anonymous
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list | elements_ratios
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int32 | nsites
int32 | cell
list | positions
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list | dimension_types
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int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
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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
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
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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
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list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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O40Si20
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O2Si
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A2B
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[
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| 1 |
VASP
|
DFT-PBE
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] | null |
[] | null | null | null | -458.385423 | null | 2.706158 | 8.828204 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2024-08-16T14:14:20 |
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|
PO_3317729288039577116825497
| null | null | null |
[
"SIMPLE_NN_SiO2_9953"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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|
CO_1000071559697525269005239
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
[
[
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1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
|
10.60732/9903bf08
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|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
|
A2B
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true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -455.420519 | null | 2.760253 | 6.449903 |
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CO_1001104597688601091031514
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SIMPLE_NN_SiO2
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[
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"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -457.510884 | null | 2.742916 | 7.409745 |
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MD_7964639482890510039065165
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CO_1002402991976091831091729
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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O40Si20
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[] | null | null | null | -456.455331 | null | 2.835498 | 6.208092 |
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MD_7964639482890510039065165
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| null | null | null |
[
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[
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CO_1002664681396035389423758
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SIMPLE_NN_SiO2
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[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -459.276391 | null | 2.835487 | 6.662197 |
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[
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -457.523139 | null | 3.097644 | 7.282669 |
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MD_7964639482890510039065165
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -454.944997 | null | 3.225045 | 8.081628 |
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MD_7964639482890510039065165
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[
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SIMPLE_NN_SiO2
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[
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"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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[] | null | null | null | -456.807968 | null | 3.351961 | 8.597601 |
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[
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CO_1005263523557625177839205
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SIMPLE_NN_SiO2
|
[
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"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -457.743832 | null | 2.962038 | 7.046405 |
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MD_7964639482890510039065165
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PO_1169430680844272085067783
| null | null | null |
[
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1005456271466495724483892
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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3
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2023
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GPL-3.0
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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] | null |
[] | null | null | null | -456.405162 | null | 2.693434 | 6.443656 |
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MD_7964639482890510039065165
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PO_8314649096854693312046918
| null | null | null |
[
"SIMPLE_NN_SiO2_137"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:01 |
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|
CO_1005741507410150640502092
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
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2023
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GPL-3.0
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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10.60732/9903bf08
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -455.596863 | null | 2.958899 | 6.413166 |
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MD_7964639482890510039065165
| 2024-08-16T14:51:16 |
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| null | null | null |
[
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1005803155376800770183451
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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[
1,
1,
1
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[
3
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2023
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
|
A2B
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[] | null | null | null | -457.598062 | null | 2.872853 | 8.447136 |
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MD_7964639482890510039065165
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SIMPLE_NN_SiO2
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[
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"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -456.921696 | null | 2.913478 | 6.995005 |
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MD_7964639482890510039065165
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CO_1006808298427577233479079
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SIMPLE_NN_SiO2
|
[
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"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1006827650844683721807051
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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[] | null | null | null | -457.686575 | null | 3.006788 | 7.557845 |
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MD_7964639482890510039065165
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PO_3460410211415449702094857
| null | null | null |
[
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[
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CO_1007078915570418990317280
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -456.857275 | null | 3.211954 | 10.967966 |
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[
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CO_1008528211643381866688646
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SIMPLE_NN_SiO2
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[
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"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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[] | null | null | null | -458.998246 | null | 2.764583 | 6.922594 |
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MD_7964639482890510039065165
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PO_9909408132243902932709243
| null | null | null |
[
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[
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CO_1008596548138412268650129
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SIMPLE_NN_SiO2
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[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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O40Si20
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O2Si
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[] | null | null | null | -458.403415 | null | 2.788062 | 6.584215 |
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MD_7964639482890510039065165
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[
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CO_1009405806009075130205893
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -458.642986 | null | 2.764476 | 7.660655 |
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[
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CO_1010351825439455480090134
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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"Si"
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1011761148667861898241261
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -458.714087 | null | 2.838712 | 5.570572 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[] | null | null | null | -455.887688 | null | 3.143211 | 9.70904 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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MD_7964639482890510039065165
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| null | null | null |
[
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[
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CO_1012460346600372625306139
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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[] | null | null | null | -453.265666 | null | 2.713832 | 6.662943 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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MD_7964639482890510039065165
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -457.33315 | null | 2.928909 | 7.721522 |
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CO_1015540354512100130649017
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -455.62134 | null | 3.081656 | 8.58517 |
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MD_7964639482890510039065165
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[
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CO_1018822855016470888459792
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
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"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -455.384522 | null | 3.216189 | 6.658921 |
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[
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CO_1018975462494507062131884
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1020304518993029496939959
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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[] | null | null | null | -455.417374 | null | 2.979012 | 7.853231 |
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[
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[
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -455.405722 | null | 3.043118 | 8.787737 |
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MD_7964639482890510039065165
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CO_1021765934181438608370654
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1022215912052800918656892
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[] | null | null | null | -456.261312 | null | 3.09851 | 8.223549 |
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MD_7964639482890510039065165
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PO_5573078655529304175219658
| null | null | null |
[
"SIMPLE_NN_SiO2_9708"
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1022817487760499213494262
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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[] | null | null | null | -455.166908 | null | 3.124317 | 7.503541 |
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MD_7964639482890510039065165
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PO_9751578770814027650536755
| null | null | null |
[
"SIMPLE_NN_SiO2_462"
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[
"DS_w2ngtxl0ep5d_0"
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CO_1022884200793854811055102
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SIMPLE_NN_SiO2
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[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -456.612073 | null | 3.279362 | 8.214558 |
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[
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CO_1022961246945591728779864
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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"Si"
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1023085289370889349681855
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -457.492679 | null | 2.985286 | 6.819725 |
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CO_1023856977149698628681140
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -456.598749 | null | 2.762945 | 7.78553 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2024-08-16T14:12:42 |
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PO_4057242107025667036586621
| null | null | null |
[
"SIMPLE_NN_SiO2_7845"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1024052754645249075859132
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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[
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[
3
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2023
|
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
|
10.60732/9903bf08
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|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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[] | null | null | null | -456.664732 | null | 2.879006 | 7.120188 |
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[
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[
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SIMPLE_NN_SiO2
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[
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"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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[] | null | null | null | -456.690922 | null | 3.088974 | 7.629943 |
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -457.832431 | null | 3.164219 | 7.6563 |
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MD_7964639482890510039065165
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[
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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CO_1027076660800246840505651
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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[] | null | null | null | -455.141904 | null | 3.390368 | 9.381662 |
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MD_7964639482890510039065165
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[
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[
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SIMPLE_NN_SiO2
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[
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"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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O40Si20
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[] | null | null | null | -455.246513 | null | 3.240711 | 8.219252 |
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MD_7964639482890510039065165
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[
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CO_1027524786507038062340235
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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[] | null | null | null | -456.995397 | null | 3.073698 | 7.205692 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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O2Si
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[
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[] | null | null | null | -458.911962 | null | 2.84351 | 6.949082 |
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| null | null | null |
[
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[
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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O40Si20
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -458.129966 | null | 2.375423 | 6.775136 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -459.182955 | null | 2.669219 | 5.714295 |
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MD_7964639482890510039065165
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[
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -459.463686 | null | 2.609997 | 5.689297 |
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MD_7964639482890510039065165
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[
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CO_1033231012597360728034697
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SIMPLE_NN_SiO2
|
[
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"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -456.750996 | null | 2.851011 | 5.149687 |
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MD_7964639482890510039065165
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PO_1028067132165262307618871
| null | null | null |
[
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1033351618473108769068615
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SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
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3
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2023
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GPL-3.0
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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DS_w2ngtxl0ep5d_0
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -457.458651 | null | 3.043198 | 6.481621 |
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MD_7964639482890510039065165
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PO_1296395080644215693288384
| null | null | null |
[
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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CO_1034862273443950376502080
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
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2023
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
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A2B
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DFT-PBE
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[] | null | null | null | -459.365651 | null | 2.89519 | 7.280536 |
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MD_7964639482890510039065165
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[
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[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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|
CO_1034957105535228787049800
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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1
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2023
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
|
A2B
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DFT-PBE
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[] | null | null | null | -456.149204 | null | 3.259764 | 8.977587 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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[
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SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[] | null | null | null | -456.796381 | null | 2.97793 | 6.665094 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2024-08-16T14:33:01 |
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PO_5427607205708630780549431
| null | null | null |
[
"SIMPLE_NN_SiO2_9388"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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|
CO_1036493600479841990363287
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
[
[
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1
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] |
[
3
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2023
|
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
|
10.60732/9903bf08
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|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
O40Si20
|
O2Si
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A2B
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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O40Si20
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[] | null | null | null | -457.886097 | null | 2.911092 | 6.668152 |
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[
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[] | null | null | null | -456.504218 | null | 3.296996 | 9.291111 |
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SIMPLE_NN_SiO2
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[
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10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
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{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
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] | null |
[] | null | null | null | -456.800543 | null | 2.80611 | 6.297269 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2024-08-16T14:11:41 |
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PO_7197992507078700270862676
| null | null | null |
[
"SIMPLE_NN_SiO2_4337"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
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|
CO_1037716656737990093686438
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
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[
3
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2023
|
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GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
|
10.60732/9903bf08
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DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
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O40Si20
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O2Si
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A2B
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[
1,
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VASP
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DFT-PBE
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[
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] | null |
[] | null | null | null | -457.925782 | null | 2.972367 | 6.416695 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2024-08-16T14:13:06 |
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|
PO_6034727338841729235063419
| null | null | null |
[
"SIMPLE_NN_SiO2_2701"
] |
[
"DS_w2ngtxl0ep5d_0"
] | 2023-12-02T06:23:02 |
10384564423963105428419567041275459901369222067898893753551821762664450113080199279257334314928891316676218151321963948796278767534650471822612610028523055
|
CO_1038456442396310542841956
|
SIMPLE_NN_SiO2
|
[
"Kyuhyun Lee",
"Dongsun Yoo",
"Wonseok Jeong",
"Seungwu Han"
] |
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.
|
[
"O",
"Si"
] | 2 | 9,997 | 10,000 | 600,000 | 0 | 9,997 | 0 | 9,997 | 0 | 9,997 | -457.266009 | 1.72717 | 0 | 2023-12-02T01:23:39 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
GPL-3.0
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2019.04.014', 'source-data': 'https://doi.org/10.17632/pjv2yr7pvr.1', 'other': None}
|
10.60732/9903bf08
|
11961899287072919564387849828714720273254739748246301819980501380835735857477063466442489260027295779496033612539616397855291241517547737893308679590347509
|
DS_w2ngtxl0ep5d_0
|
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
|
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