Update README.md
Browse files
README.md
CHANGED
|
@@ -1,8 +1,13 @@
|
|
| 1 |
# Datasets curated from LeMaterial/LeMatBulkUnique - unique_pbe version 1.0
|
| 2 |
|
| 3 |
-
This repository is aimed to contain a curated version of the PBE calculated part of LeMaterial dataset created by Entalpic
|
|
|
|
|
|
|
| 4 |
The curation was done using Pymatgen version 2024.10.3.
|
|
|
|
| 5 |
The curated dataset is given directly in CIF format for easy readability by usual crystal data reader softwares and python packages.
|
|
|
|
|
|
|
| 6 |
|
| 7 |
## Curation steps
|
| 8 |
|
|
|
|
| 1 |
# Datasets curated from LeMaterial/LeMatBulkUnique - unique_pbe version 1.0
|
| 2 |
|
| 3 |
+
This repository is aimed to contain a curated version of the PBE calculated part of LeMaterial dataset created by Entalpic
|
| 4 |
+
and available at "https://huggingface.co/datasets/LeMaterial/LeMat-BulkUnique" as "unique_pbe".
|
| 5 |
+
|
| 6 |
The curation was done using Pymatgen version 2024.10.3.
|
| 7 |
+
|
| 8 |
The curated dataset is given directly in CIF format for easy readability by usual crystal data reader softwares and python packages.
|
| 9 |
+
The CIFs were generated by pymatgen's CifWriter class, but the header containing the unique "material_id" key and the _entalpic_fingerprint line
|
| 10 |
+
containing the hash value generated by Entalpic's hash algorithm were added by us using a script modifying the already CifWriter-generated data.
|
| 11 |
|
| 12 |
## Curation steps
|
| 13 |
|