Upload dataset

README.md

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+---
+dataset_info:
+  features:
+  - name: smiles_0
+    dtype: string
+  - name: smiles_1
+    dtype: string
+  - name: inchi_0
+    dtype: string
+  - name: inchi_1
+    dtype: string
+  - name: xyz
+    dtype: string
+  - name: atomic_charges
+    sequence: float64
+  - name: A
+    dtype: float64
+  - name: B
+    dtype: float64
+  - name: C
+    dtype: float64
+  - name: n_electrons
+    dtype: int64
+  - name: n_heavy_atoms
+    dtype: int64
+  - name: n_atom
+    dtype: int64
+  - name: mu
+    dtype: float64
+  - name: alpha
+    dtype: float64
+  - name: R2
+    dtype: float64
+  - name: cv
+    dtype: float64
+  - name: bandgap
+    dtype: float64
+  - name: homo
+    dtype: float64
+  - name: lumo
+    dtype: float64
+  - name: zpe
+    dtype: float64
+  - name: u0
+    dtype: float64
+  - name: u
+    dtype: float64
+  - name: h
+    dtype: float64
+  - name: u0_atom
+    dtype: float64
+  - name: g
+    dtype: float64
+  - name: g4mp2_hf298
+    dtype: float64
+  - name: g4mp2_0k
+    dtype: float64
+  - name: g4mp2_energy
+    dtype: float64
+  - name: g4mp2_enthalpy
+    dtype: float64
+  - name: g4mp2_free
+    dtype: float64
+  - name: g4mp2_atom
+    dtype: float64
+  - name: sol_acetone
+    dtype: float64
+  - name: sol_acn
+    dtype: float64
+  - name: sol_dmso
+    dtype: float64
+  - name: sol_ethanol
+    dtype: float64
+  - name: sol_water
+    dtype: float64
+  splits:
+  - name: train
+    num_bytes: 146849359
+    num_examples: 130258
+  download_size: 114992958
+  dataset_size: 146849359
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: data/train-*
+---

data/train-00000-of-00001.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:e4c20766972187abc81bca6104c88bf240c835a4f2116a8aafe0643115c40f8b
+size 114992958