Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000987590238617975027969
|
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| 2025-04-16T15:09:29
|
DS_0nnbymlcjota_0
| 1
|
VASP
|
DFT-PBE
| -1,041.152914
|
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data/MD/4612/MD_6569713480522879097614612.json
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| 2025-04-16T16:10:07
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DS_0nnbymlcjota_0
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VASP
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DFT-PBE
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data/MD/4612/MD_6569713480522879097614612.json
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PO_1000936298119286630561683
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| 2025-04-16T16:52:26
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DS_0nnbymlcjota_0
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VASP
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DFT-PBE
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Li49Si16
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Li49Si16
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A49B16
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data/MD/4612/MD_6569713480522879097614612.json
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DS_0nnbymlcjota_0
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VASP
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DFT-PBE
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Li28Si13
|
Li28Si13
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A28B13
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PO_1000973253910650985824907
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DS_0nnbymlcjota_0
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VASP
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DFT-PBE
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Li14Si3
|
Li14Si3
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A14B3
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data/MD/4612/MD_6569713480522879097614612.json
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PO_1000969109252664003983226
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| 2025-04-16T20:34:36
|
DS_0nnbymlcjota_0
| 1
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VASP
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DFT-PBE
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data/MD/4612/MD_6569713480522879097614612.json
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{"input": {"EDIFFG": "2E-3 eV/Ang", "ENCUT": "520 eV"}, "hash": "6569713480522879097614612316671320763334992792539769872710318563398160876940100240173538181757435654071510945432936462704800464855936556199414775987648061", "id": "MD_6569713480522879097614612"}
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PO_1001084516302483995351138
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| 2025-04-16T18:31:36
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DS_0nnbymlcjota_0
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VASP
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DFT-PBE
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[
true,
true,
true
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Li120Si37
|
Li120Si37
|
A120B37
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[
"Li",
"Si"
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[
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0.2356687898089172
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[
"AENET_amorphous_LiSi_JCP2021_structure43557"
] | null |
data/MD/4612/MD_6569713480522879097614612.json
| null | null | null |
{"input": {"EDIFFG": "2E-3 eV/Ang", "ENCUT": "520 eV"}, "hash": "6569713480522879097614612316671320763334992792539769872710318563398160876940100240173538181757435654071510945432936462704800464855936556199414775987648061", "id": "MD_6569713480522879097614612"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. AENET amorphous LiSi JCP2021. ColabFit, 2023. https://doi.org/10.60732/ea8fd398
Cite this dataset
Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. AENET amorphous LiSi JCP2021. ColabFit, 2023. https://doi.org/10.60732/ea8fd398This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
AENET amorphous LiSi JCP2021
Description
The amorphous LiSi data set comprises 45,169 atomic structures with compositions Li(x)Si (0.0≤x≤4.75) and the corresponding energies and interatomic forces, which were generated using an iterative approach based on an evolutionary algorithm and subsequent refinement, as described in detail in reference [15]. The data includes bulk, surface, and cluster structures with system sizes of up to 608 atoms. The energies and forces of the LiSi structures were obtained from DFT calculations using the Perdew-Burke-Ernzerhof [10] exchange-correlation functional and projector-augmented wave pseudopotentials [16], as implemented in the Vienna Ab-Initio Simulation Package (VASP) [17,18]. We employed a plane-wave basis set with an energy cutoff of 520 eV for the representation of the wavefunctions and a uniform gamma-centered k-point grid for the Brillouin zone integration, with a mesh density corresponding to a number of k points of at least 1000 divided by the number of atoms. The atomic positions and lattice parameters of all structures were optimized until residual forces were below 20 meV/Å. This dataset was also used for the construction of the ANN potential in Ref. [15] and [19]. [10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [15] N. Artrith, A. Urban, G. Ceder, J. Chem. Phys. 148 (2018) 241711. [16] P. E. Blöchl, Phys. Rev. B 50, 17953–17979 (1994). [17] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169–11186 (1996). [18] Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15–50 (1996). [19] N. Artrith, A. Urban, Y. Wang, G. Ceder, arXiv:1901.09272, https://arxiv.org/pdf/1901.09272.pdf
Dataset authors
Michael S. Chen, Tobias Morawietz, Thomas E. Markland, Nongnuch Artrith
Publication
http://doi.org/10.1063/5.0063880
Original data link
https://doi.org/10.24435/materialscloud:dx-ct
License
CC-BY-4.0
Number of unique molecular configurations
44651
Number of atoms
5741119
Elements included
Li, Si
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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