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README.md
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**Motivation**: check out the blog post [https://huggingface.co/blog/lematerial](https://huggingface.co/blog/lematerial) to hear more about the motivation behind the creation of this dataset.
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## Download and use within Python
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```python
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from datasets import load_dataset
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dataset = load_dataset('LeMaterial/LeMat-Bulk', 'compatible_pbe')
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# convert to Pandas, if you prefer working with this type of object:
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df = dataset['train'].to_pandas()
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```
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**Motivation**: check out the blog post [https://huggingface.co/blog/lematerial](https://huggingface.co/blog/lematerial) to hear more about the motivation behind the creation of this dataset.
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## Changelog:
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2025.04.17 (hash: NOT YET RELEASED):
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- We have changed the Yb default pseudopotential to Yb_3 from VASP, this is the same that Materials Project uses. In the previous version we had kept it as Yb, and Materials Project had to Yb-containing materials. Alexandria and OQMD uses Yb. As a result no Yb-containing materials are cross_compatible=True in the latest iteration.
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- We have filtered out high-force materials (norm of forces > 0.1eV/A). The criteria is still quite large. This mostly affect Materials Project materials.
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- We have pulled the latest materials from Alexandria and Materials Project, as a result there are more materials in LeMat-Bulk and LeMat-Bulk-Unique
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- We have added energy_corrected field for the PBE subset using the Materials Project 2020 compatibility scheme across the entire dataset
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- We have added the international spacegroup number using Optimade's space_group_it_number and computed using Moyopy
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- We have re-computed the hash using the BAWL fingerprint with the spacegroup processed by Moyopy and the entalpic_fingerprint has been changed to bawl_fingerprint. The fingerprint can be found in our newly released [lematerial-hasher libary](https://github.com/LeMaterial/lematerial-hasher)
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- We have added r2SCAN data from Materials Project
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- We used logic as defined in Materials Project's emmet package to select which MP task to include as the task representing the bulk material for MP materials.
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- We added certain validation tests, as defined in our newly released [lematerial-fetcher library](https://github.com/LeMaterial/lematerial-fetcher)
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Initial release, Dec 2024 (hash: 704b431aa574902f423b1c28f9b90c358d8cd1e1)
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## Download and use within Python
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```python
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from datasets import load_dataset
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dataset = load_dataset('LeMaterial/LeMat-Bulk', 'compatible_pbe')
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# to use a specific database revision, based on the commit hash:
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dataset = load_dataset('LeMaterial/LeMat-Bulk', 'compatible_pbe', revision='704b431aa574902f423b1c28f9b90c358d8cd1e1')
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# convert to Pandas, if you prefer working with this type of object:
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df = dataset['train'].to_pandas()
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```
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