colabfit/AENET_amorphous_LiSi_JCP2021

---
configs:
- config_name: default
data_files: "co/*.parquet"
- config_name: info
data_files: "ds.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: AENET amorphous LiSi JCP2021
---
### <details><summary>Cite this dataset </summary>Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. _AENET amorphous LiSi JCP2021_. ColabFit, 2023. https://doi.org/10.60732/ea8fd398</details>
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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
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# 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. If `cs/` 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)