Upload dataset

README.md

@@ -180,6 +180,66 @@ dataset_info:
     num_examples: 422840
   download_size: 207887396
   dataset_size: 597846818
+- 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: magnetic_moments
+    sequence: float64
+  - name: forces
+    sequence:
+      sequence: float64
+  - name: total_magnetization
+    dtype: float64
+  - name: dos_ef
+    dtype: float64
+  - name: functional
+    dtype: string
+  - name: cross_compatibility
+    dtype: bool
+  - name: entalpic_fingerprint
+    dtype: string
+  splits:
+  - name: train
+    num_bytes: 818845899
+    num_examples: 519627
+  download_size: 268949608
+  dataset_size: 818845899
 configs:
 - config_name: compatible_pbe
   data_files:
@@ -193,4 +253,8 @@ 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 @@
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+oid sha256:09e4c916f5e03162a979558fc5b6bc6068a2e22128b4e64aaa627790621f4345
+size 128696359

non_compatible/train-00001-of-00002.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:976df5ad48f6e44ba10f2afb8e19d5ab5ab8b1d31328873ccbcfe436f398815a
+size 140253249