Upload dataset

README.md

@@ -174,6 +174,64 @@ dataset_info:
     num_examples: 155923
   download_size: 183380018
   dataset_size: 341406968
+- config_name: non_compatible
+  features:
+  - name: elements
+    sequence: string
+  - name: nsites
+    dtype: int32
+  - name: chemical_formula_anonymous
+    dtype: string
+  - name: chemical_formula_reduced
+    dtype: string
+  - name: chemical_formula_descriptive
+    dtype: string
+  - name: nelements
+    dtype: int8
+  - name: dimension_types
+    sequence: int8
+  - name: nperiodic_dimensions
+    dtype: int8
+  - name: lattice_vectors
+    sequence:
+      sequence: float64
+  - name: immutable_id
+    dtype: string
+  - name: cartesian_site_positions
+    sequence:
+      sequence: float64
+  - name: species
+    dtype: string
+  - name: species_at_sites
+    sequence: string
+  - name: last_modified
+    dtype: string
+  - name: elements_ratios
+    sequence: float64
+  - name: stress_tensor
+    sequence:
+      sequence: float64
+  - name: energy
+    dtype: float64
+  - name: forces
+    sequence:
+      sequence: float64
+  - name: functional
+    dtype: string
+  - name: cross_compatibility
+    dtype: bool
+  - name: id
+    dtype: string
+  - name: relaxation_step
+    dtype: int32
+  - name: relaxation_number
+    dtype: int32
+  splits:
+  - name: train
+    num_bytes: 765395482
+    num_examples: 412623
+  download_size: 120626310
+  dataset_size: 765395482
 configs:
 - config_name: compatible_pbe
   data_files:
@@ -187,4 +245,8 @@ configs:
   data_files:
   - split: train
     path: compatible_scan/train-*
+- config_name: non_compatible
+  data_files:
+  - split: train
+    path: non_compatible/train-*
 ---

non_compatible/train-00000-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fa265c3b7664c4cf6146c5365dbac776ab5f2f25a35fef94fcba0a53695a9aa4
+size 54409033

non_compatible/train-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c13369b64f84f60eddd8ba808c8adb2e87a652888e40c9deeeb210cacb1e714e
+size 66217277