| z | id | split | family | has_cif | icsd_id | liion_id |
|---|---|---|---|---|---|---|
| 1 | jqc | train | hexaoxometalates | yes | 155950 | |
| 1 | oi6 | train | hexaoxometalates | yes | 413370 | |
| 2 | 2t8 | train | Tavorite | yes | ||
| 2 | ro9 | test | Borophosphates | yes | 248343 | |
| 2 | 7cr | test | Borophosphates | yes | 291512 | |
| 2 | 47i | train | diphosphate | yes | 248414 | |
| 1 | clt | train | copper pyroborate | yes | 4819 | |
| 2 | mdp | test | yes | 157654 | 28 | |
| 6 | ix1 | train | NASICON | yes | 83501 | |
| 2 | ptg | test | no | |||
| 8 | bq9 | train | oxides | yes | 40245 | |
| 2 | skm | train | oxides | yes | 203031 |
Full OBELiX dataset hosted for open benchmarking: 599 synthesized lithium solid-electrolyte materials with experimentally measured room-temperature ionic conductivity, curated by the NRC-Mila team (Therrien et al., arXiv:2502.14234; Digital Discovery 2026, 5, 910). Includes the authors' official leakage-resistant train/test split (478 train / 121 test, in the `split` column) and 321 entries with CIF structures (the `has_cif` column; structures are the authors' noise-randomized CIFs, available as the companion file asset). Notes: `ionic_conductivity_s_per_cm` keeps the authors' original notation, including 37 upper-limit entries written as "<1E-10" or "<1E-8"; `ionic_conductivity_numeric_s_per_cm` carries the parsed value and is empty for those 37. The `close_match` column flags the ~291 entries whose structure is a close database match rather than an exact experimental structure (see the paper for the distinction). Benchmarking context: on the paper's own leakage-resistant split, a random forest beat the geometric GNNs tested, which is the open question this dataset lets the community settle. Credit and license: data and structures by Therrien, Abou Haibeh, Sharma, Hendley, Hernández-GarcÃa, Sun, Tchagang, Su, Huberman, Bengio, Guo, and Shin (NRC / Mila), CC-BY-4.0, from github.com/NRC-Mila/OBELiX. Hosted on Ouro with their permission path (public repo, CC-BY); cite the original paper.