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README.md
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@@ -33,4 +33,20 @@ NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electr
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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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- 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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