|
|
As, S, W |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
As2/WS2 Bilayer (041atoms / θ=40.893º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
W9As14S18 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A9B14C18 |
2026-08-15T08:33:08 UTC |
Yes |
As, As, As, As, As, As, As, As, As, As, As, As, As, As, W, W, W, W, W, W, W, W, W, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S |
P3 |
hexagonal |
41 |
3 |
2 |
-284.91454713 |
-6.949135295853659 |
-0.07198199 |
False |
False |
N.A. |
False |
6.2.0 |
GGA+U+vdW-no-correction |
8b7dd41b-e3a3-4521-bcb5-1b55c545d0cc |
/entry/8b7dd41b-e3a3-4521-bcb5-1b55c545d0cc |
N.A. |
Go to record |
|
|
S, Sn, Ta |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
SnS/TaS2 Bilayer (046atoms / θ=23.11º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Ta10Sn8S28 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A4B5C14 |
2026-08-15T08:32:03 UTC |
Yes |
Sn, Sn, Sn, Sn, Sn, Sn, Sn, Sn, S, S, S, S, S, S, S, S, Ta, Ta, Ta, Ta, Ta, Ta, Ta, Ta, Ta, Ta, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S |
P1 |
triclinic |
46 |
3 |
2 |
-308.47018548 |
-6.705873597391304 |
-1.01567487 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
d00c24df-e64e-4c62-8f6c-958aa22e9d8c |
/entry/d00c24df-e64e-4c62-8f6c-958aa22e9d8c |
N.A. |
Go to record |
|
|
Se, Sn |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
SnSe2/SnSe2 Bilayer (042atoms / θ=21.787º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Sn14Se28 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
AB2 |
2026-08-15T08:30:57 UTC |
Yes |
Sn, Sn, Sn, Sn, Sn, Sn, Sn, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Sn, Sn, Sn, Sn, Sn, Sn, Sn, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se |
P1 |
triclinic |
42 |
2 |
2 |
-167.16999545 |
-3.9802379869047617 |
-0.98687592 |
False |
False |
N.A. |
False |
6.2.0 |
GGA+U+vdW-no-correction |
3f4a2e41-3248-41a2-99b1-f9ae1814dd6d |
/entry/3f4a2e41-3248-41a2-99b1-f9ae1814dd6d |
N.A. |
Go to record |
|
|
Nb, Se |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
NbSe2/NbSe2 Bilayer (042atoms / θ=21.787º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Nb14Se28 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
AB2 |
2026-08-15T08:29:54 UTC |
Yes |
Nb, Nb, Nb, Nb, Nb, Nb, Nb, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se |
P1 |
triclinic |
42 |
2 |
2 |
-278.89327508 |
-6.6403160733333335 |
0.09479506 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
1a04af0b-786d-402b-9fc0-d856616010c0 |
/entry/1a04af0b-786d-402b-9fc0-d856616010c0 |
N.A. |
Go to record |
|
|
Nb, Se, Si |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
NbSe2/Si2 Bilayer (046atoms / θ=23.11º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Nb10Si16Se20 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A5B8C10 |
2026-08-15T08:28:49 UTC |
Yes |
Nb, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si, Si |
P1 |
triclinic |
46 |
3 |
2 |
-277.91131247 |
-6.041550271086956 |
-0.34082171 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
2fca8562-6c51-40f3-80c8-9f5dce7b3b2a |
/entry/2fca8562-6c51-40f3-80c8-9f5dce7b3b2a |
N.A. |
Go to record |
|
|
As, Nb, S |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
As4/NbS2 Bilayer (047atoms / θ=50.526º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Nb9As20S18 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A9B18C20 |
2026-08-15T08:27:42 UTC |
Yes |
As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, As, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Nb, Nb, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S, S |
P1 |
triclinic |
47 |
3 |
2 |
-288.31540881 |
-6.134370400212766 |
-0.16834043 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
09c5c765-0841-42af-9e24-cc935d666e1b |
/entry/09c5c765-0841-42af-9e24-cc935d666e1b |
N.A. |
Go to record |
|
|
Ir, Te |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
IrTe2/IrTe2 Bilayer (042atoms / θ=21.787º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Ir14Te28 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
AB2 |
2026-08-15T08:26:34 UTC |
Yes |
Ir, Ir, Ir, Ir, Ir, Ir, Ir, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Ir, Ir, Ir, Ir, Ir, Ir, Ir, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te |
P1 |
triclinic |
42 |
2 |
2 |
-228.43361756 |
-5.438895656190476 |
1.43343846 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
330803ce-eeeb-47e9-bd75-d4efd6d23619 |
/entry/330803ce-eeeb-47e9-bd75-d4efd6d23619 |
N.A. |
Go to record |
|
|
C, S, W |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
C2/WS2 Bilayer (045atoms / θ=10.893º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
W7C24S14 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A7B14C24 |
2026-08-15T08:25:22 UTC |
Yes |
C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, C, W, W, W, W, W, W, W, S, S, S, S, S, S, S, S, S, S, S, S, S, S |
P1 |
triclinic |
45 |
3 |
2 |
-391.65321592 |
-8.703404798222222 |
0.57575621 |
False |
False |
N.A. |
False |
6.2.0 |
GGA+U+vdW-no-correction |
41659631-67f7-4564-b84e-dcc32746211d |
/entry/41659631-67f7-4564-b84e-dcc32746211d |
N.A. |
Go to record |
|
|
P, Se, W |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
P4/WSe2 Bilayer (044atoms / θ=29.912º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
W8P20Se16 |
VASP |
|
|
|
|
|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
A2B4C5 |
2026-08-15T08:24:13 UTC |
Yes |
P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, P, W, W, W, W, W, W, W, W, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se, Se |
P1 |
triclinic |
44 |
3 |
2 |
-282.63038339 |
-6.423417804318182 |
0.46558767 |
False |
False |
N.A. |
False |
6.2.0 |
GGA+U+vdW-no-correction |
ff37f03f-add3-47d6-99bb-c95d4be2c014 |
/entry/ff37f03f-add3-47d6-99bb-c95d4be2c014 |
N.A. |
Go to record |
|
|
Pd, Te |
Twisted 2D van der Waals Homo and Hetero Bilayers |
|
|
N.A. |
N.A. |
N.A. |
PdTe2/PdTe2 Bilayer (042atoms / θ=21.787º)
The Dataset titled 'Twisted 2D van der Waals Homo and Hetero Bilayers' contains electronic structure and structural optimization calculations for twisted van der Waals bilayers, systematically generated from 63 experimentally reported monolayers. It includes both homo- and hetero-bilayers across a wide range of twist angles, covering a rich configurational space relevant to twistronics, slidetronics, and 2D materials design.
Using the open-source Python framework SAMBA (Simulation and Automated Methods for Bilayer Analysis) [REF], more than 18,000 commensurate bilayers were generated with low lattice mismatch and diverse twist angles. This Dataset provides DFT calculations and relaxed structures for a representative subset of these systems, and it will continue to expand over time.
Available data include band structures, density of states, structural relaxations with optimal interlayer distance and stacking alignment, binding and sliding energies, work function, ionization potential, electron affinity, charge transfer (via Bader analysis), space-group and point-group classifications, twist angle, and lattice mismatch.
All results are organized in .json files with unique identifiers and metadata, designed for high-throughput screening, machine-learning workflows, and the accelerated discovery of 2D materials.
🔗 Dataset: Twisted 2D van der Waals Homo and Hetero Bilayers
🔗 All generated bilayers:
Access to all 18,000+ twisted bilayers generated by SAMBA code, and to the .json files of this database
🔗 Related article:
Title: A high-throughput framework and database for twisted 2D van der Waals bilayers
DOI: 10.1038/s41524-025-01892-z
🔗 SAMBA (Structure Generation + High-Throughput DFT Workflow):
GitHub repository and Tutorial for the SAMBA code |
A. de Lelis Araújo, A. Fazzio, F. Crasto de Lima, P.H. Sophia |
augusto-lelis@outlook.com |
Pd14Te28 |
VASP |
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|
N.A. |
twisted, bilayer, van der waals, vdW, high throughput, dft, data base, twistronic, slidetronic, monolayer, 2D materials |
AB2 |
2026-08-15T08:23:03 UTC |
Yes |
Pd, Pd, Pd, Pd, Pd, Pd, Pd, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Pd, Pd, Pd, Pd, Pd, Pd, Pd, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te, Te |
P1 |
triclinic |
42 |
2 |
2 |
-175.35934058 |
-4.175222394761905 |
1.32833035 |
False |
False |
N.A. |
True |
6.2.0 |
GGA+U+vdW-no-correction |
dece8af7-e7b2-40d5-8b3b-db17de8f09c3 |
/entry/dece8af7-e7b2-40d5-8b3b-db17de8f09c3 |
N.A. |
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