Hugging Face's logo

Datasets:
LeMaterial
/
LeMat-Traj

Modalities:
Tabular
Text
Formats:
parquet
Size:
100M - 1B
ArXiv:
Libraries:
Datasets
Dask
Dataset card Data Studio Files Community
2
Ramlaoui commited on
Commit
c845d46
·
verified ·
1 Parent(s): 240dbf4

Upload dataset (part 00007-of-00008)

Browse files
Files changed (22) hide show
  1. README.md +8 -4
  2. compatible_pbe/train-00350-of-00371.parquet +3 -0
  3. compatible_pbe/train-00351-of-00371.parquet +3 -0
  4. compatible_pbe/train-00352-of-00371.parquet +3 -0
  5. compatible_pbe/train-00353-of-00371.parquet +3 -0
  6. compatible_pbe/train-00354-of-00371.parquet +3 -0
  7. compatible_pbe/train-00355-of-00371.parquet +3 -0
  8. compatible_pbe/train-00356-of-00371.parquet +3 -0
  9. compatible_pbe/train-00357-of-00371.parquet +3 -0
  10. compatible_pbe/train-00358-of-00371.parquet +3 -0
  11. compatible_pbe/train-00359-of-00371.parquet +3 -0
  12. compatible_pbe/train-00360-of-00371.parquet +3 -0
  13. compatible_pbe/train-00361-of-00371.parquet +3 -0
  14. compatible_pbe/train-00362-of-00371.parquet +3 -0
  15. compatible_pbe/train-00363-of-00371.parquet +3 -0
  16. compatible_pbe/train-00364-of-00371.parquet +3 -0
  17. compatible_pbe/train-00365-of-00371.parquet +3 -0
  18. compatible_pbe/train-00366-of-00371.parquet +3 -0
  19. compatible_pbe/train-00367-of-00371.parquet +3 -0
  20. compatible_pbe/train-00368-of-00371.parquet +3 -0
  21. compatible_pbe/train-00369-of-00371.parquet +3 -0
  22. compatible_pbe/train-00370-of-00371.parquet +3 -0
README.md CHANGED
@@ -39,6 +39,8 @@ dataset_info:
39
  sequence: float64
40
  - name: energy
41
  dtype: float64
 
 
42
  - name: forces
43
  sequence:
44
  sequence: float64
@@ -46,6 +48,8 @@ dataset_info:
46
  dtype: string
47
  - name: cross_compatibility
48
  dtype: bool
 
 
49
  - name: id
50
  dtype: string
51
  - name: relaxation_step
@@ -54,10 +58,10 @@ dataset_info:
54
  dtype: int32
55
  splits:
56
  - name: train
57
- num_bytes: 327877868482
58
- num_examples: 116350016
59
- download_size: 75586615189
60
- dataset_size: 327877868482
61
  - config_name: compatible_pbesol
62
  features:
63
  - name: elements
 
39
  sequence: float64
40
  - name: energy
41
  dtype: float64
42
+ - name: energy_corrected
43
+ dtype: float64
44
  - name: forces
45
  sequence:
46
  sequence: float64
 
48
  dtype: string
49
  - name: cross_compatibility
50
  dtype: bool
51
+ - name: space_group_it_number
52
+ dtype: int32
53
  - name: id
54
  dtype: string
55
  - name: relaxation_step
 
58
  dtype: int32
59
  splits:
60
  - name: train
61
+ num_bytes: 185246915031
62
+ num_examples: 112932152
63
+ download_size: 78018594166
64
+ dataset_size: 185246915031
65
  - config_name: compatible_pbesol
66
  features:
67
  - name: elements
compatible_pbe/train-00350-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:89d412209bd058960fb72c2697371c73e4d1e27dc897c048ebc5fbb83cabfe8e
3
+ size 147595991
compatible_pbe/train-00351-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9c193d5430ce4689d89820d104cf31a384aa330984e199cb0ea47a720c470fef
3
+ size 144802935
compatible_pbe/train-00352-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:fe7b7901e4e519f9e564ae97674484330339880dfe5ab6550e4dbd50481ce148
3
+ size 211485823
compatible_pbe/train-00353-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1179ab5fd4107104d43cd8b6fc2b7372be1784870c658e9e8841ac96cb23e048
3
+ size 181996429
compatible_pbe/train-00354-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:1fce6e3588cc105dbf1ed3825230bdd9508383b9e7a4522cfb0c7a9da059f817
3
+ size 174368141
compatible_pbe/train-00355-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:85d5acf59275b19b936e7c3da4ac75d3c2e547294be2fc4e6a6fd6fd202f78d9
3
+ size 171335498
compatible_pbe/train-00356-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8ff1b2eea7c1e23ba0fd0e4036819c427f26071fe59c4b0cf3f2b8f524154246
3
+ size 164028790
compatible_pbe/train-00357-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:6343d9fef9962331f97d2070b0891ac2c4b7c538a92bae708a909049e2297862
3
+ size 183677046
compatible_pbe/train-00358-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a785c56676daa876fb11dd60d280a8d10182a3e0a0cbb995d13ba5bef806b79d
3
+ size 167394822
compatible_pbe/train-00359-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:b1057072cf5661f9174e692712e1c7dae70eee159fd6b39ebfc6b18e3db52bbc
3
+ size 169645521
compatible_pbe/train-00360-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:8b78fd31867badae387bccbce2827e5284bfc688a31dc265d4f177d9618a2d1c
3
+ size 198090207
compatible_pbe/train-00361-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:d4f64dd8344444e5f1ec8e0ce07a8ecccf80e2e84048549d440453fde813f39f
3
+ size 209037187
compatible_pbe/train-00362-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f2b20058c66c4c03d603a66bffbd35cef521be704c4fa0169f16c2bb59c2c4bd
3
+ size 216820444
compatible_pbe/train-00363-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:9d6803f865916edf6e3a3df17c74888dc3906ce91d4598c92442a68ce7581d29
3
+ size 211879710
compatible_pbe/train-00364-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:57da17d146b08638463e3dae1e6dae4282000c80631c6a5252b06ae675396dc6
3
+ size 245776791
compatible_pbe/train-00365-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:2ee84fd271287e29e4bab2ef9ac248fbd620b52dec3412193e112f7f4a1c3bf4
3
+ size 216910373
compatible_pbe/train-00366-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:04ec866979d563d8931a86bb08ff1160d245856bff566b3b2a0255ec139768f1
3
+ size 218839343
compatible_pbe/train-00367-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:bb39f34b7e301bd4f9630842eda9d1d687d346df778c63ea7a4e86ae86724b2e
3
+ size 170445496
compatible_pbe/train-00368-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a9da750fe0e6dfa8d7e3931fcb3222f313be5af0f2eb5a4c2bcb10797f32b951
3
+ size 83323984
compatible_pbe/train-00369-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3ba6730095b4afdd90bdb613e4a88c0c2de1a2d72d2a5904483ca3c33e8c0dc8
3
+ size 85312653
compatible_pbe/train-00370-of-00371.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:a3e2c81150b761ae30129c86260f6d69d6e00c81781848950f2a854aaf1c85f7
3
+ size 86130777