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data-release/cifs/README.md

@@ -6,17 +6,17 @@ materials design".
 The top-level directories and their contents are as follows:
 
 * [`mattergen`](mattergen): CIF files for structures generated by MatterGen. These are divided as follows:
-    * [`mattergen_base`](mattergen_base): CIF files for structures generated by the unconditional model. These are the structures shown in Figure 2 and described in Table D5.
-    * [`chemical_system`](chemical_system): CIF files for structures generated by the model conditioned on chemical system. These pertain the benchmark on chemical system exploration of 27 chemical systems.
-    * [`ml_bulk_modulus`](ml_bulk_modulus): CIF files for structures generated by the model conditioned on bulk modulus. These pertain structures shown in Figure 4f and 4h.
-    * [`dft_mag_density`](dft_mag_density): CIF files for structures generated by the model conditioned on magnetic density. These pertain structures shown in Figure 4d, 4g, and 5a
-    * [`dft_band_gap`](dft_band_gap): CIF files for structures generated by the model conditioned on band gap. These pertain structures shown in Figure 4e.
-    * [`space_group`](space_group): CIF files for structures generated by the model conditioned on space group. These pertain structures shown in Figure D8b.
-    * [`dft_mag_density_hhi_score`](dft_mag_density_hhi_score): CIF files for structures generated by the model jointly conditioned on magnetic density and HHI score. These pertain structures shown in Figure 5a and 5c, and described in Table D8.
-    * [`experimental`](experimental): CIF files for structures for which experimental synthesis was attempted, generated by the model conditioned on bulk modulus. These are shown in Figures 6b, 6c, and D10.
+    * [`mattergen_base`](mattergen/mattergen_base): CIF files for structures generated by the unconditional model. These are the structures shown in Figure 2 and described in Table D5.
+    * [`chemical_system`](mattergen/chemical_system): CIF files for structures generated by the model conditioned on chemical system. These pertain the benchmark on chemical system exploration of 27 chemical systems.
+    * [`ml_bulk_modulus`](mattergen/ml_bulk_modulus): CIF files for structures generated by the model conditioned on bulk modulus. These pertain structures shown in Figure 4f and 4h.
+    * [`dft_mag_density`](mattergen/dft_mag_density): CIF files for structures generated by the model conditioned on magnetic density. These pertain structures shown in Figure 4d, 4g, and 5a
+    * [`dft_band_gap`](mattergen/dft_band_gap): CIF files for structures generated by the model conditioned on band gap. These pertain structures shown in Figure 4e.
+    * [`space_group`](mattergen/space_group): CIF files for structures generated by the model conditioned on space group. These pertain structures shown in Figure D8b.
+    * [`dft_mag_density_hhi_score`](mattergen/dft_mag_density_hhi_score): CIF files for structures generated by the model jointly conditioned on magnetic density and HHI score. These pertain structures shown in Figure 5a and 5c, and described in Table D8.
+    * [`experimental`](mattergen/experimental): CIF files for structures for which experimental synthesis was attempted, generated by the model conditioned on bulk modulus. These are shown in Figures 6b, 6c, and D10.
 * [`random_structure_search`](random_structure_search): CIF files for structures generated by an in-house implementation of random structure search. These are divided as follows:
-    * [`chemical_system`](chemical_system): CIF files for structures generated for the benchmark on chemical system exploration.
-* [`substitution`](substitution): CIF files for structures generated by an in-house implementation of substitution. These are divided as follows:
-    * [`chemical_system`](chemical_system): CIF files for structures generated for the benchmark on chemical system exploration.
+    * [`chemical_system`](random_structure_search/chemical_system): CIF files for structures generated for the benchmark on chemical system exploration.
+* [`substitution`](random_structure_search/substitution): CIF files for structures generated by an in-house implementation of substitution. These are divided as follows:
+    * [`chemical_system`](random_structure_search/chemical_system): CIF files for structures generated for the benchmark on chemical system exploration.
 
 In all subdirectories, two CIF files are included for each generated structure. `<reduced formula>.cif` contains the original structure after DFT relaxation; `<reduced formula>_symmetrized.cif` contains the structure saved with a relaxed symmetry tolerance `symprec=0.1`, which is the tolerance used in the paper to report the space group; otherwise default settings of `pymatgen==2023.12.18` and `spglib==2.0.2` were used.