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--- |
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language: |
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- en |
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tags: |
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- chemistry |
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- crystal |
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- material |
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size_categories: |
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- 1M<n<10M |
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--- |
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# Datasets curated from LeMaterial/LeMatBulkUnique - unique_pbe version 1.0 |
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This repository is aimed to contain a curated version of the PBE calculated part of LeMaterial dataset created by Entalpic |
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and available at "https://huggingface.co/datasets/LeMaterial/LeMat-BulkUnique" as "unique_pbe". |
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The curation was done using Pymatgen version 2024.10.3. |
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The curated dataset is given directly in CIF format for easy readability by usual crystal data reader softwares and python packages. |
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The CIFs were generated by pymatgen's CifWriter class, but the header containing the unique "material_id" key and the _entalpic_fingerprint line |
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containing the hash value generated by Entalpic's hash algorithm were added by us using a script modifying the already CifWriter-generated data. |
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## Curation steps |
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Were filtered out: |
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- All structures containing at least one rare gas element (group 18 of periodic table, i.e. He (Z = 2), Ne (Z = 10), Ar (Z = 18), Kr (Z = 36), Xe (Z = 54), Rn (Z = 86) and Og (Z = 118)). |
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- All structures containing at least one of the 28 elements with f-type orbital valence (from La (Z = 57) to Yb (Z = 69), and from Ac (Z = 89) to No (Z = 102)). |
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NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electron is actually in a d-type orbital, they are d1 elements just like Sc (Z = 21) and Y (Z = 39). |
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- All unphysical structures having at least a pair of atoms closer than 0.5 angströms. |
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- All structures considered equivalent by the StructureMatcher with default parameters of fractional length tolerance ltol = 0.2, site tolerance stol = 0.3, and angle tolerance angle_tol = 5.0 degrees. |
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NOTE: Even if we exctracted the initial data from the "Unique" dataset which passed Entalpic's hash algorithm, a lot of duplicates remained for the StructureMatcher. |
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We put an emphasis on this to underline the statement from Entalpic's own page that their hash method is not perfect yet, but it is still a very useful approach by its efficiency in order to do a pre-filtering task. |
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## Dataset files specifications |
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- The file simply named "lematerial.cif" contains all 2,838,937 structures that passed all curation steps mentionned above. |
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- The files whose name contain a crystal system name are crystal system specific subsets of the full dataset. |
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The classification relies on the SpacegroupAnalyzer class of Pymatgen with default fractional coordinate tolerance of 0.01 and angle tolerance of 5.0 degrees. |
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- The data in the subsets is not symmetrized in order to have all true atomic positions as given in the original dataset and not ones estimated by symmetry operations. |
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### Subsets specifications |
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- "lematerial_triclinics.cif" contains 101,024 triclinic structures |
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- "lematerial_monoclinics.cif" contains 441,916 monoclinic structures |
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- "lematerial_orthorhombics.cif" contains 449,882 orthorhombic structures |
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- "lematerial_tetragonals.cif" contains 905,267 tetragonal structures |
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- "lematerial_trigonals.cif" contains 272,255 trigonal structures |
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- "lematerial_hexagonals.cif" contains 97,285 hexagonal structures |
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- "lematerial_cubics.cif" contains 571,308 cubic structures |
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