obelix-data 1.2.0

A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes

OBELiX: An Experimental Ionic Conductivity Dataset

OBELiX (Open solid Battery Electrolytes with Li: an eXperimental 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. The dataset is also available on Kaggle.

Files Download

File	Links
Train Dataset	xlsx, csv
Train CIF files	zip, tar.gz
Test Dataset	xlsx, csv
Test CIF files	zip, tar.gz
Full Dataset	xlsx, csv
All CIF files	zip, tar.gz

Python API

Installation

pip install obelix-data

Examples

Print the composition and ionic conductivity of the first entry

from obelix import OBELiX

ob = OBELiX()

print(f"The ionic conductivity of {ob[0]['Reduced Composition']} is {ob[0]['Ionic conductivity (S cm-1)']}")

Print all the labels and IDs:

print("Column labels:", ob.labels)
print("Entry IDs:", ob.entries)

Use the entry ID to get information about it

print(f"The ID of the first entry is {ob.entries[0]}")

print(f"The ionic conductivity of {ob['jqc']['Reduced Composition']} is {ob['jqc']['Ionic conductivity (S cm-1)']}")

Plot the distribution of ionic conductivities in the train set:

import numpy as np
import matplotlib.pyplot as plt

np.log10(ob.train_dataset.dataframe["Ionic conductivity (S cm-1)"]).plot.hist()
plt.show()

Print the entries in the test dataset that have a CIF file:

print(ob.test_dataset.with_cifs().entries)

Round partial occupancies of all CIF files and save them in a folder named np_cifs

from pathlib import Path

output_path = "np_cifs"
output_path.mkdir(exist_ok=True)

for entry in ob.round_partial().with_cifs():
    entry["structure"].to(output_path+entry["ID"]+".cif")

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	Reference (citation) number in the pdf supplementary information of Forrest A. L. Laskowski et al., Energy Environ. Sci., 16, 1264 (2023) if the entry is also in that database. Entries are not numbered so it is easier to identify them that way. Multiple entries can come from the same reference; use the composition to identify the exact entry.
Liion ID	Entry number in the The Liverpool Ionics Dataset if the entry is also in that database

Citation

If you use OBELiX, please cite our paper

@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}
}