| Name | obelix-data JSON |
| Version |
1.0.2
JSON |
| download |
| home_page | None |
| Summary | A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes |
| upload_time | 2025-02-21 06:42:53 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
batteries
database
dataset
ionic-conductivity
solid-state
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# OBELiX: An Experimental Ionic Conductivity Dataset
OBELiX (<ins>O</ins>pen solid <ins>B</ins>attery <ins>E</ins>lectrolytes with <ins>Li</ins>: an e<ins>X</ins>perimental dataset) is a dataset of 599 synthesized solid electrolyte materials and their **experimentally measured room temperature ionic conductivity** along with descriptors of their space group, lattice parameters, and chemical composition. It contains full crystallographic description in the form of CIF files for 321 entries.
A full description an analysis can be found in [our paper](https://arxiv.org/abs/2502.14234)
<h1 align="center">
<img src="https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/paper/figures/gathered.svg">
## Python API
### Installation
```
pip install obelix-data
```
### Usage
```
from obelix import OBELiX
ob = OBELiX()
print(f"The ionic conductivity of {ob[0]["Reduced Composition"]} is {ob[0]["Ionic conductivity (S cm-1)"]}")
```
## Files Download
| File | Links |
| -------- | ------- |
| Train Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train.csv)|
| Train CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train_cifs.tar.gz) |
| Test Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test.csv)|
| Test CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test_cifs.tar.gz) |
| Full Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all.csv)|
| All CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all_cifs.tar.gz) |
## Labels and Features
| Name | Definition |
|------|------------|
| `ID` | Entry identifier, a three symbols alphanumeric string|
| `Reduced Composition` | Chemical formula of the material |
| `Z` | Number of formula units in the unit cell |
| `True Composition` | Composition of the unit cell |
| `Ionic conductivity (S cm-1)` | Experimental ionic conductivity in Siemens per centimeter. It is the total ionic conductivity when both are reported |
| `IC (Total)` | Total ionic conductivity in S/cm|
| `IC (Bulk)` | Bulk Ionic conductivity in S/cm, if both total and bulk are blank, it is assumed that the reported conductivity is the total IC|
| `Space group` | Space group Hermann–Mauguin notation short name|
| `Space group #` | Space group number |
| `a`, `b`, `c`, `alpha`, `beta`, `gamma` | Lattice parameters |
| `Family` | Crystal family |
| `DOI` | Digital object identifier of the original experimental publication from which this IC measurement was taken|
| `Checked` | (*OUTDATED*) Weather entries was manually checked |
| `Ref` | (*OUTDATED*, see `Laskowski ID` and `Liion ID` instead)) Reference from which data was taken from D1=Liion, D2=Laskowski |
| `Cif ID` | Whether the entry has a cif or not. This field will read "done" when it does and will be empty otherwise|
| `Cif ref_1`, `Cif ref_2` | (*OUTDATED*, see `ICSD ID`) Notes of where to find the CIF information if available|
| `note` | Notes and comments about the entry |
| `close match` | Whether the cif file comes from a closely matching structure or from the actual publication (DOI). If a close match this field will read "Yes"
| `close match DOI` | Digital object identifier of the publication from which the CIF was taken|
| `ICSD ID` | Inorganic Crystal Structure Database ID of the structure if it can be found in that database |
| `Laskowski ID` | Entry number (in order of appearance) in the supplementary information of [Forrest A. L. Laskowski et al., Energy Environ. Sci., 16, 1264 (2023)](https://pubs.rsc.org/en/content/articlelanding/2023/ee/d2ee03499a#!) if the entry is also in that database|
| `Liion ID` | Entry number in the [The Liverpool Ionics Dataset](http://pcwww.liv.ac.uk/~msd30/lmds/LiIonDatabase.html) if the entry is also in that database|
## Citation
If you use OBELiX, please cite [our paper](https://arxiv.org/abs/2502.14234)
```
@article{therrien2025obelix,
title = {OBELiX: A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes},
author = {Félix Therrien and Jamal Abou Haibeh and Divya Sharma and Rhiannon Hendley and Alex Hernández-García and Sun Sun and Alain Tchagang and Jiang Su and Samuel Huberman and Yoshua Bengio and Hongyu Guo and Homin Shin},
year = {2025},
journal = {arXiv preprint arXiv: 2502.14234}
}
```
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"description": "# OBELiX: An Experimental Ionic Conductivity Dataset\n\nOBELiX (<ins>O</ins>pen solid <ins>B</ins>attery <ins>E</ins>lectrolytes with <ins>Li</ins>: an e<ins>X</ins>perimental dataset) is a dataset of 599 synthesized solid electrolyte materials and their **experimentally measured room temperature ionic conductivity** along with descriptors of their space group, lattice parameters, and chemical composition. It contains full crystallographic description in the form of CIF files for 321 entries. \n\nA full description an analysis can be found in [our paper](https://arxiv.org/abs/2502.14234)\n\n<h1 align=\"center\">\n<img src=\"https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/paper/figures/gathered.svg\">\n\n\n## Python API\n\n### Installation\n\n```\npip install obelix-data\n```\n\n### Usage\n\n```\nfrom obelix import OBELiX\n\nob = OBELiX()\n\nprint(f\"The ionic conductivity of {ob[0][\"Reduced Composition\"]} is {ob[0][\"Ionic conductivity (S cm-1)\"]}\")\n```\n\n## Files Download\n| File | Links |\n| -------- | ------- |\n| Train Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train.csv)|\n| Train CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/train_cifs.tar.gz) |\n| Test Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test.csv)|\n| Test CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/test_cifs.tar.gz) |\n| Full Dataset | [xlsx](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all.xlsx), [csv](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all.csv)|\n| All CIF files | [zip](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all_cifs.zip), [tar.gz](https://raw.githubusercontent.com/NRC-Mila/OBELiX/main/data/downloads/all_cifs.tar.gz) |\n\n## Labels and Features\n\n| Name | Definition |\n|------|------------|\n| `ID` | Entry identifier, a three symbols alphanumeric string|\n| `Reduced Composition` | Chemical formula of the material |\n| `Z` | Number of formula units in the unit cell |\n| `True Composition` | Composition of the unit cell |\n| `Ionic conductivity (S cm-1)` | Experimental ionic conductivity in Siemens per centimeter. 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