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README.md
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@@ -323,6 +323,19 @@ To better support the diverse communities that may utilize this dataset, we are
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- **All**: This includes all records formatted as described above. **Disclaimer**: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
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## Method for compatibility compliance
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To ensure compatibility of rows from a DFT perspective, we implemented the following compatibility scheme:
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- **All**: This includes all records formatted as described above. **Disclaimer**: Researchers must carefully evaluate the suitability of individual rows for their specific applications.
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| **Database** | **Number of materials** | **Number of structures*** |
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| --- | --- | --- |
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| Materials Project | 148,453 | 189,403 |
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| Alexandria | 4,635,066 | 5,459,260 |
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| OQMD | 1,076,926 | 1,076,926 |
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| LeMaterial (All) | 5,860,446 | 6,725,590 |
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| LeMaterial (Compatible, PBE) | 5,335,299 | 5,335,299 |
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| LeMaterial (Compatible, PBESOL) | 447,824 | 447,824 |
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| LeMaterial (Compatible, SCAN) | 422,840 | 422,840 |
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***Number of structures**: only includes the output of resulting calculations from either a structure optimization for any available functional. For MP we do not consider all of their structures from the relaxation trajectory for instance, nor from tasks that are not structure optimization. For OQMD we only consider the output of structure relaxation as well, not accounting for any other calculations they performed.
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## Method for compatibility compliance
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To ensure compatibility of rows from a DFT perspective, we implemented the following compatibility scheme:
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